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Salicylic acid, CAS 69-72-7 — chemical product label

Salicylic acid

SA

CAS 69-72-7 EC 200-712-3 C7H6O3 Other SDS published CLP Danger

⚠️ Note: This safety data sheet is provided in English; a localized version is being prepared.

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

Product NameSalicylic acid
Other NamesSA
CAS No.69-72-7
EINECS No.200-712-3
MFC7H6O3
Molecular weight138.12
Purity99.50%
AppearanceWhite crystalline powder
Density1.44 g/mL
Melting point158-161°C
Boiling point211°C
Flashing point157°C

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS05 — Corrosive GHS pictogram GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

  • H361d Suspected of damaging the unborn child
  • H302 Harmful if swallowed
  • H318 Causes serious eye damage
Full safety data sheet CLP label (EN)

European Chemicals Agency. "salicylic acid, Index No. 607-732-00-5." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Substance identity verified against the registry entry on 2026-09-02.

Packaging and shipping

Drum25 kg
IBC Drum1000 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Salicylic acid
Salicylic acid
Salicylic acid
Salicylic acid

Salicylic Acid (CAS 69-72-7) is a high-purity organic compound with excellent stability, good compatibility, and effective exfoliating and antibacterial properties. It appears as a white crystalline powder at room temperature with slight solubility in water and good solubility in organic solvents.
With molecular formula C₇H₆O₃ and molecular weight 138.12, it shows good compatibility with various formulation systems. Our Salicylic Acid is mainly supplied as pharmaceutical or cosmetic grade with strict quality control, low impurity content, and stable performance.
It is widely used in personal care products, pharmaceuticals, and chemical synthesis. As a key raw material in skincare and medical industries, it ensures high efficiency and stable performance in various applications.

Salicylic Acid Multi-functional Solution | Covers personal care, pharmaceuticals and chemical synthesis | Stable supply & reliable qualitySalicylic Acid Multi-functional Solution | Covers personal care, pharmaceuticals and chemical synthesis | Stable supply & reliable qualitySalicylic Acid Multi-functional Solution | Covers personal care, pharmaceuticals and chemical synthesis | Stable supply & reliable quality

Salicylic Acid Multi-functional Solution | Covers personal care, pharmaceuticals and chemical synthesis | Stable supply & reliable quality

Product Description

Salicylic Acid (CAS 69-72-7) is an important high-purity organic compound widely used in the personal care, pharmaceutical, and chemical industries.

It has excellent exfoliating properties, good chemical stability, and antibacterial activity, making it an essential component in skincare and pharmaceutical formulations.

It appears as a white crystalline powder at room temperature and is slightly soluble in water while easily soluble in organic solvents. Our Salicylic Acid is produced as pharmaceutical or cosmetic grade with purity over 99.50%, strict control of moisture, heavy metals, and other impurities, ensuring stable and consistent quality for industrial use.

Salicylic Acid is mainly used in personal care products such as acne treatment, exfoliating formulations, and dandruff control, usually incorporated into creams, lotions, and cleansing products to improve skin renewal and enhance product performance.

It is also applied in pharmaceutical preparations, chemical synthesis, and preservatives as an effective and multifunctional ingredient. In usage, Salicylic Acid is dissolved and blended evenly with other ingredients under controlled conditions to ensure uniform distribution and stability.

It is widely applied in skincare products, pharmaceuticals, and fine chemicals. With high efficiency and stable performance, Salicylic Acid has become an indispensable basic material in modern personal care and healthcare industries

Salicylic Acid Multi-functional Solution | Covers personal care, pharmaceuticals and chemical synthesis | Stable supply & reliable quality

Salicylic Acid Multi-functional Solution | Covers personal care, pharmaceuticals and chemical synthesis | Stable supply & reliable quality

Delivery&Payment method

Salicylic Acid Multi-functional Solution | Covers personal care, pharmaceuticals and chemical synthesis | Stable supply & reliable quality

Frequently asked

In what packaging is Salicylic acid shipped?

Standard formats are Drum (25 kg), IBC Drum (1000 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for Salicylic acid?

Yes. A full safety data sheet for CAS 69-72-7 is published and linked from this page; a signed copy is issued with the shipping documents.

What purity do you supply?

The standard grade is 99.50%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on Salicylic acid

Buying glycerin for consumer products: origin and papers

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Salicylic acid as a raw material: grades and handling

How salicylic acid is graded, why crystal habit matters as much as assay, and which documents a regulated…

Article

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🧬 3D分子可视化器
正在加载分子...
3D模型Salicylic Acid，CAS 69-72-7，分子式C7H6O3, 摩尔质量 138.12 g/mol

数据转录自法规登记册和专业文献，并注明来源与版本。不能替代供应商的安全数据表。未记录来源的字段已作相应标注。

📊 物理化学数据 — CAS 69-72-7MolGod_PROPHUB_MAIN
📊 物理化学性质

快速参考

化学式： C7H6O3
分子量： 138.12 g/mol
CAS号： 69-72-7
🔬 高级属性

化学标识符

SMILES: C1=CC=C(C(=C1)C(=O)O)O

最后更新： 2026-09-21

化学概述: Salicylic AcidMolGod_OVERVIEW_1
分子式C7H6O3[1]
分子量138.12 g/mol[1]
熔点158.6 °C[1][2]
沸点211 °C (20 mmHg)[1]
密度1.443 g/cm³[1][3]
LogP（亲脂性）2.26[1]
pKa2.97[4]
IUPAC名称2-hydroxybenzoic acid[1]
SMILESC1=CC=C(C(=C1)C(=O)O)O[1]
InChIKeyYGSDEFSMJLZEOE-UHFFFAOYSA-N[1]

同义词: salicylic acid · 2-Hydroxybenzoic acid · 69-72-7 · o-hydroxybenzoic acid · 2-Carboxyphenol

数据来源： PubChem (NLM/NIH), IUPAC Stability Constants Database (Pettit & Powell 1993)
最后更新： 2026-09-21

📚 科学参考文献（芝加哥作者-日期格式） (4 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · 熔点 · 沸点 · 密度 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点
  3. O'Neil, M.J., ed. The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals. 15th ed. Cambridge: Royal Society of Chemistry, 2013. applies to: 密度
  4. Pettit, L.D., and K.J. Powell. IUPAC Stability Constants Database (SC-Database). Otley: Academic Software / IUPAC, 1993. applies to: pKa

科学研究

[1]PubMed2025
Deciphering phenylalanine-derived salicylic acid biosynthesis in plants.
Wang Y, Song S, Zhang W et al.. (2025). "Deciphering phenylalanine-derived salicylic acid biosynthesis in plants.". Nature. https://doi.org/10.1038/s41586-025-09280-9
查看完整研究 ↗
[2]PubMed2025
Clinical Efficacy of a Salicylic Acid-Containing Gel on Acne Management and Skin Barrier Function: A 21-Day Prospective Study.
Liu Y, Dan Y, Yang J et al.. (2025). "Clinical Efficacy of a Salicylic Acid-Containing Gel on Acne Management and Skin Barrier Function: A 21-Day Prospective Study.". Journal of cosmetic dermatology.
查看完整研究 ↗
[3]PubMed2025
SALICYLIC ACID SENSOR1 reveals the propagation of an SA hormone surge during plant pathogen advance.
Tang B, Lu J, Leontovyčová H et al.. (2025). "SALICYLIC ACID SENSOR1 reveals the propagation of an SA hormone surge during plant pathogen advance.". Science (New York, N.Y.). https://doi.org/10.1126/s
查看完整研究 ↗
[4]PubMed2025
Complete biosynthesis of salicylic acid from phenylalanine in plants.
Zhu B, Zhang Y, Gao R et al.. (2025). "Complete biosynthesis of salicylic acid from phenylalanine in plants.". Nature. https://doi.org/10.1038/s41586-025-09175-9
查看完整研究 ↗
[5]PubMed2025
Salicylic acid and ROS signaling modulate hypocotyl elongation in darkness via NPR1 and EX1.
Li M, Li M, Qi S et al.. (2025). "Salicylic acid and ROS signaling modulate hypocotyl elongation in darkness via NPR1 and EX1.". Science advances. https://doi.org/10.1126/sciadv.adx4417
查看完整研究 ↗
[6]PubMed2025
Emergence of isochorismate-based salicylic acid biosynthesis within Brassicales.
Hong K, Nakano M, Tang Y et al.. (2025). "Emergence of isochorismate-based salicylic acid biosynthesis within Brassicales.". Proceedings of the National Academy of Sciences of the United States of Ame
查看完整研究 ↗
[7]PubMed2025
Three-step biosynthesis of salicylic acid from benzoyl-CoA in plants.
Liu Y, Xu L, Wu M et al.. (2025). "Three-step biosynthesis of salicylic acid from benzoyl-CoA in plants.". Nature. https://doi.org/10.1038/s41586-025-09185-7
查看完整研究 ↗
[8]Europe PMC2024
RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7.
et al.. (2024). "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7.". https://doi.org/10.1016/j.fct.2024.114944
查看完整研究 ↗
📚 科学参考文献（芝加哥作者-日期格式） 7 refs · 2 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:pubmed (7) · db:Europe PMC (1)

  1. db:pubmed Wang Y, Song S, Zhang W et al.. (2025). "Deciphering phenylalanine-derived salicylic acid biosynthesis in plants.". Nature. https://doi.org/10.1038/s41586-025-09280-9 →
  2. db:pubmed Tang B, Lu J, Leontovyčová H et al.. (2025). "SALICYLIC ACID SENSOR1 reveals the propagation of an SA hormone surge during plant pathogen advance.". Science (New York, N.Y.). https://doi.org/10.1126/science.adw7650 →
  3. db:pubmed Zhu B, Zhang Y, Gao R et al.. (2025). "Complete biosynthesis of salicylic acid from phenylalanine in plants.". Nature. https://doi.org/10.1038/s41586-025-09175-9 →
  4. db:pubmed Li M, Li M, Qi S et al.. (2025). "Salicylic acid and ROS signaling modulate hypocotyl elongation in darkness via NPR1 and EX1.". Science advances. https://doi.org/10.1126/sciadv.adx4417 →
  5. db:pubmed Hong K, Nakano M, Tang Y et al.. (2025). "Emergence of isochorismate-based salicylic acid biosynthesis within Brassicales.". Proceedings of the National Academy of Sciences of the United States of America. https://doi.org/10.1073/pnas.2506170122 →
  6. db:pubmed Liu Y, Xu L, Wu M et al.. (2025). "Three-step biosynthesis of salicylic acid from benzoyl-CoA in plants.". Nature. https://doi.org/10.1038/s41586-025-09185-7 →
  7. db:Europe PMC et al.. (2024). "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7.". https://doi.org/10.1016/j.fct.2024.114944 →
物质监管状态
该物质受监管要求约束： 危险废物管理（BDO登记册）. 详细信息请参见“法规状态（REACH/ECHA/CLP）”章节及安全数据表。 监管信息——不限制在本店购买。
🧮 化学计量计算器MolGod_STOICH_1
🧪 化学数据MolGod_CHEMDATA_1
CAS号
69-72-7
分子式
C7H6O3
摩尔质量
138.12 g/mol
IUPAC名称 (EN)
2-hydroxybenzoic acid
SMILES
C1=CC=C(C(=C1)C(=O)O)O
InChIKey
YGSDEFSMJLZEOE-UHFFFAOYSA-N
📚 Literatura naukowa (19 产品)MolGod_LITSCI_1
Karwan N. Abdulah, Eman I. Alsalihi, Jamil A. Juma · (2025) · Zanin Journal of Science and Engineering
筛选：
排序：
📈 出版时间线
2011
2013
2014
2016
2018
2020
2021
2022
2024
2025
2026
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. topnienia
158.9
Density
1.44

Source: PubChem, NIST WebBook. Last updated: 2026-09-21

🔍 外部标识符MolGod_EXTID_1
14 / 16个ID系统88%
数据库标识符操作
CAS Registry Number69-72-7打开 →
PubChem CID338[1]打开 →
InChIKeyYGSDEFSMJLZEOE-UHFFFAOYSA-N[1]打开 →
SMILESC1=CC=C(C(=C1)C(=O)O)O[1]
EC Number200-712-3[2]打开 →
ChEMBLCHEMBL424[3]打开 →
DrugBankDB00936打开 →
KEGG CompoundD00097打开 →
HMDBHMDB0001895打开 →
ChemSpider331[4]打开 →
MeSH UID (NLM)D020156打开 →
UNII (FDA)O414PZ4LPZ打开 →
NSC Number (NCI)180打开 →
WikiData QIDQ193572打开 →

来源：PubChem (NIH)、Wikidata SPARQL、KEGG、ChEMBL (EBI)、CompTox CTX (EPA)。

📚 科学参考文献（芝加哥作者-日期格式） (4 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ applies to: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ applies to: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ applies to: ChemSpider

Further reading

Publications thematically related to this CAS. They are not the source of any value shown on this card.

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Rougier, André M, Pierard, Gérald, Leveque, Jean Luc, Kligman, Albert. 2004. "Dermo-epidermal stimulation elicited by a salicylic acid lipophilic derivative: a comparison with salicylic acid and all trans retinoic acid." Journal of the American Academy of Dermatology 50 (3): P31. https://doi.org/10.1016/j.jaad.2003.10.127. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Salicylic Acid.". https://doi.org/10.31003/uspnf_r4633_01_01. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnf.119633046. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnfc.119633046. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "salicylic acid.". https://doi.org/10.18578/bnf.735609551. 链接 [访问日期: 2026-09-23] CC0 (metadata)
📡 光谱学 — CAS 69-72-7MolGod_SPECHUB_MAIN
📊 光谱数据库 — 内联数据 9 来源 MolGod_SPECDB_2

光谱按需从9个来源获取。每个光谱都存储在我们的数据库中 — 下次打开时无需向外部API发出请求。无需搜索即可为每个光谱下载JCAMP-DX / CSV / PNG。

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
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MS (NIST) Mass Spectrum (EI) — NIST WebBook
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📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
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¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
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📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
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Free for non-commercial

参考来源 — 无公共API。在外部数据库中打开：

🔗 IR/NMR/MS (SDBS) →
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JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

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WHO INN WHO — International Nonproprietary Names
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DOAJ DOAJ — Directory of Open Access Journals
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📚 DOAJ — doaj.org

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结构性质MolGod_STRUCT3D_1

正在加载结构数据...

❓ 常见问题 (3)MolGod_FAQ_1
What is 69-72-7?
69-72-7 (CAS 69-72-7) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
有帮助吗？
What is the CAS number of 69-72-7?
The CAS number for 69-72-7 is 69-72-7. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
有帮助吗？
How should 69-72-7 be stored?
69-72-7 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
有帮助吗？
➕ 建议问题
下载结构文件MolGod_STRDL_1

来自PubChem数据库（NIH）的分子结构文件。兼容Avogadro、PyMOL、Jmol和ChemDraw等程序。

来源：PubChem，美国国家医学图书馆（NIH）。 CID: 338

🔄 浓度单位转换器 实时 MolGod_UNITCONV_1

输入Salicylic Acid浓度（任意单位），其余将自动计算。

分子量： 138.12 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用（每个公式）
转换分子式准确度来源
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 参考文献（8个权威来源）
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
相似分子结构MolGod_SIMSTR_1

正在加载相似结构...

🧪 溶液制备向导 WIZARD MolGod_PREP_1
① 选择浓度
② 目标体积
③ 溶剂

计算依据： IUPAC Gold Book ↗, Merck ↗

计算化学MolGod_COMPCHEM_1

正在加载计算数据...

🛡️ 安全 — CAS 69-72-7MolGod_SAFEHUB_MAIN
数据限制说明。 本页安全信息仅供参考，不能替代完整的安全数据表（SDS）。使用产品前，请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质，不适用于商业制剂。

GHS/CLP分类——(EC) No 1272/2008法规 + UN GHS Rev. 9 (2021)。

⚠️ 危险 (Danger)
GHS05 — 腐蚀性
GHS05 腐蚀性
GHS07 — 刺激性/有害
GHS07 刺激性/有害
GHS08 — 健康危害
GHS08 健康危害

🚨 危险说明（H）

  • H361d — 怀疑对胎儿造成伤害
  • H302 — 吞咽有害
  • H318 — 造成严重眼损伤

🛡 防范说明（P）

  • P203 — 使用前取得、阅读并遵循所有安全说明书。
  • P264 — 作业后彻底清洗手部[和……]。

✓ 根据CLP法规(EC) 1272/2008附件VI的统一分类（官方、具有约束力的分类）。 索引号：607-732-00-5。

参考文献（芝加哥格式）： European Chemicals Agency. "salicylic acid, Index No. 607-732-00-5." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

翻译：CLP 法规 (EC) 1272/2008，附件 III 和 IV。数据：PubChem/NLM。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号： 69-72-7 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS，法规
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

具有自身参考文献的选项卡（紧急情况、个人防护装备、储存、废物）在其各自章节中包含额外的书目条目。

📈 分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2

粘贴一系列重复测量结果（CSV或每行一个数字）。计算器将计算平均值、标准差和95%置信区间，并检测异常值（Grubbs + Dixon Q）。

分隔符：逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一
参考文献： pKa值来自 Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方，包括称量质量。

步骤 1：选择缓冲体系

📜 配方历史记录（最近 10 条）
药物状态

Lek zatwierdzony (Faza 4)

I期
II期
III期
已批准

已获监管机构批准上市。

ChEMBL CHEMBL424 ↗

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Rougier, André M, Pierard, Gérald, Leveque, Jean Luc, Kligman, Albert. 2004. "Dermo-epidermal stimulation elicited by a salicylic acid lipophilic derivative: a comparison with salicylic acid and all trans retinoic acid." Journal of the American Academy of Dermatology 50 (3): P31. https://doi.org/10.1016/j.jaad.2003.10.127. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Salicylic Acid.". https://doi.org/10.31003/uspnf_r4633_01_01. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnf.119633046. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnfc.119633046. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "salicylic acid.". https://doi.org/10.18578/bnf.735609551. 链接 [访问日期: 2026-09-23] CC0 (metadata)
📅 项目规划器——实验室实验管理器 新品

规划您的整个实验室项目：添加实验（含试剂、重复次数和持续时间）。您将获得甘特图、购物清单（含商店链接！）、预算（含10%余量）和GHS风险矩阵。

🧪 溶解性和溶剂兼容性 MolGod_SOLUB_1
分子
Salicylic Acid
分子式
C7H6O3
logP (XLogP3)
2.30
摩尔质量（g/mol）
138.12
极性
疏水性（非极性）

⚠️ HSP估算（文献/基团贡献法）。指示性数据——不能替代实验研究。

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 9.5.

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)2.2 g/L (pomiar)28.3
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)+ 良好7.6
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)~ 平均11.0
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone~ 平均11.8
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− 差15.7
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO~ 平均9.9
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF~ 平均9.8
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)~ 平均10.4
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ 平均12.0
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− 差20.1
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− 差15.9
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
溶解性理论（应用于相容性预测）：
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
  8. PubChem Compound Database — CAS 69-72-7 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

⚗️ 检查反应兼容性 MolGod_RXNCOMP_1
2 0 0
健康： 2/4
易燃性： 0/4
反应性： 0/4
根据NFPA 704 / 由H代码计算

检查Salicylic Acid是否与另一种试剂兼容

📦 储存兼容性矩阵
酸类 碱 氧化剂 易燃 毒性 Gazy
酸类 ✓ ✗ ✗ ✗ ⚠ ✗
碱 ✗ ✓ ⚠ ⚠ ⚠ ⚠
氧化剂 ✗ ⚠ ✓ ✗ ⚠ ✗
易燃 ✗ ⚠ ✗ ✓ ⚠ ✗
毒性 ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ 可一起储存 · ⚠ 谨慎 · ✗ 禁止一起储存 · OSHA Chemical Segregation ↗

兼容性数据来源： Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 实验室计算器（8个） MolGod_LABCALC_1
稀释（C₁V₁=C₂V₂）
摩尔浓度（M=n/V）
pH缓冲液（Henderson-Hasselbalch）
Beer-Lambert（A=εcl）
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方： IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库 MolGod_SPECDB_3
📋 实验室方案生成器 MolGod_PROTOCOL_1

方案基于以下内容生成： GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器（QR码） MolGod_LABEL_1
水杨酸• salicylic acid / 2-Hydroxybenzoic acid• IUPAC: 2-hydroxybenzoic acid• CAS: 69-72-7• EC: 200-712-3• 分子式: C7H6O3• 摩尔质量: 138.12 g/mol危险GHS危险说明：H361d H302 H318P203 P264仅供实验室使用！Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

类药性雷达图（Lipinski Ro5 / Veber）。绿色区域 = 符合标准。

预测数据 — 通过计算机模拟（SMILES/RDKit）计算的属性。不能替代临床研究。未经实验验证，不得用于药物评估。

MW138.1LogP2.3HBD2HBA3RotB1TPSA57.5 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=138)✗ REOS (MW=138)✓ Lead-like Ro3
属性值评级
吸收（GI）高✓
血脑屏障通透性是（可透过）
生物利用度（Daina 2017）
55%
CYP450概况CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS警告0✓
Brenk警告0✓
pKa (pH 7.4)2.97 (curated)
⚠ 毒理学（pkCSM）：pkCSM响应无效
hERG（心脏毒性）—
P-gp底物—
Ames致突变性—
DILI（肝毒性）—
LogS（水溶性）—
来源（ADMET方法学）
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Wang Y, Song S, Zhang W et al.. (2025). "Deciphering phenylalanine-derived salicylic acid biosynthesis in plants.". Nature. https://doi.org/10.1038/s41586-025-09280-9
  22. Tang B, Lu J, Leontovyčová H et al.. (2025). "SALICYLIC ACID SENSOR1 reveals the propagation of an SA hormone surge during plant pathogen advance.". Science (New York, N.Y.). https://doi.org/10.1126/science.adw7650
  23. Zhu B, Zhang Y, Gao R et al.. (2025). "Complete biosynthesis of salicylic acid from phenylalanine in plants.". Nature. https://doi.org/10.1038/s41586-025-09175-9
  24. Li M, Li M, Qi S et al.. (2025). "Salicylic acid and ROS signaling modulate hypocotyl elongation in darkness via NPR1 and EX1.". Science advances. https://doi.org/10.1126/sciadv.adx4417
  25. Hong K, Nakano M, Tang Y et al.. (2025). "Emergence of isochorismate-based salicylic acid biosynthesis within Brassicales.". Proceedings of the National Academy of Sciences of the United States of America. https://doi.org/10.1073/pnas.2506170122
  26. Liu Y, Xu L, Wu M et al.. (2025). "Three-step biosynthesis of salicylic acid from benzoyl-CoA in plants.". Nature. https://doi.org/10.1038/s41586-025-09185-7
  27. et al.. (2024). "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7.". https://doi.org/10.1016/j.fct.2024.114944
  28. et al. 2021. "Preclinical Pharmacokinetics and Acute Toxicity in Rats of 5-{[(2E)-3-Bromo-3-carboxyprop-2-enoyl]amino}-2-hydroxybenzoic Acid: A Novel 5-Aminosalicylic Acid Derivative with Potent Anti-Inflammatory Activity." DOI: 10.3390/molecules26226801. [DOI ↗]
  29. et al. 2016. "Pharmacokinetics in Wistar Rats of 5-[(4-Carboxybutanoyl)Amino]-2-Hydroxybenzoic Acid: A Novel Synthetic Derivative of 5-Aminosalicylic Acid (5-ASA) with Possible Anti-Inflammatory Activity." DOI: 10.1371/journal.pone.0159889. [DOI ↗]
  30. Rougier, André M, Pierard, Gérald, Leveque, Jean Luc, Kligman, Albert. 2004. "Dermo-epidermal stimulation elicited by a salicylic acid lipophilic derivative: a comparison with salicylic acid and all trans retinoic acid." Journal of the American Academy of Dermatology 50 (3): P31. https://doi.org/10.1016/j.jaad.2003.10.127. [DOI ↗]
  31. "Salicylic Acid." DOI: 10.31003/uspnf_r4633_01_01. [DOI ↗]
  32. "benzoic acid with salicylic acid." DOI: 10.18578/bnf.119633046. [DOI ↗]
  33. "benzoic acid with salicylic acid." DOI: 10.18578/bnfc.119633046. [DOI ↗]
  34. "salicylic acid." DOI: 10.18578/bnf.735609551. [DOI ↗]
  35. "Salicylic Acid." DOI: 10.31003/uspnf_m74300_04_01. [DOI ↗]
  36. "salicylic acid with lactic acid." DOI: 10.18578/bnfc.232555981. [DOI ↗]
  37. "salicylic acid." DOI: 10.18578/bnfc.735609551. [DOI ↗]
  38. "salicylic acid with lactic acid." DOI: 10.18578/bnf.232555981. [DOI ↗]
  39. Anonymous. "Salicylic Acid.". https://doi.org/10.31003/uspnf_r4633_01_01. [DOI ↗]
  40. Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnf.119633046. [DOI ↗]
  41. Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnfc.119633046. [DOI ↗]
  42. Anonymous. "salicylic acid.". https://doi.org/10.18578/bnf.735609551. [DOI ↗]
  43. et al. 2024. "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7." DOI: 10.1016/j.fct.2024.114944. [DOI ↗]
  44. Karwan N. Abdulah, Eman I. Alsalihi, Jamil A. Juma. 2025. "Synthesis, Characterization, and Biological Studies of a New Schiff Base Ligand Derived from 5-Amino-2-hydroxybenzoic Acid and Benzaldehyde and its Metal Complexes." Zanin Journal of Science and Engineering. DOI: 10.64362/zjse.58. [DOI ↗]
  45. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  46. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  47. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  48. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  49. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  50. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  51. Rahat Nazar, Noushina Iqbal, Nafees A. Khan. 2017. "Salicylic Acid." Springer. ↗
  52. Shamsul Hayat, Aqil Ahmad, Mohammed Nasser Alyemeni. 2013. "SALICYLIC ACID." Springer. ↗
  53. A. Ahmad. 2007. "Salicylic acid." Springer. ↗
  54. PubMed PMID nchem.2698-compA1. (Metadata fetch failed.) ↗
  55. PubMed PMID nchem.2735-comp3f. (Metadata fetch failed.) ↗
  56. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  57. et al. 2020. "Lead bismuth oxybromide/graphene oxide: Synthesis, characterization, and photocatalytic activity for removal of carbon dioxide, crystal violet dye, and 2-hydroxybenzoic acid." DOI: 10.1016/j.jcis.2019.12.006. [DOI ↗]
  58. et al. 2018. "Controlled hydrothermal synthesis of bismuth oxychloride/bismuth oxybromide/bismuth oxyiodide composites exhibiting visible-light photocatalytic degradation of 2-hydroxybenzoic acid and crystal violet." DOI: 10.1016/j.jcis.2018.04.097. [DOI ↗]
  59. et al. 2016. "5-(Bis(3-(2-hydroxyethyl)-1H-indol-2-yl)methyl)-2-hydroxybenzoic acid (BHIMHA): showing a strategy of designing drug to block lung metastasis of tumors." DOI: 10.2147/dddt.s93570. [DOI ↗]
  60. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  61. 2014. "Synthesis and antibacterial evaluation of 3-Farnesyl-2-hydroxybenzoic acid from Piper multiplinervium." DOI: 10.1016/j.fitote.2014.01.005. [DOI ↗]
  62. 2013. "Synthesis and evaluation of molecularly imprinted silica gel for 2-hydroxybenzoic Acid in aqueous solution." DOI: 10.3390/ijms14035952. [DOI ↗]
  63. et al. 2011. "Structural, vibrational and quantum chemical investigations on 5-chloro-2-hydroxybenzamide and 5-chloro-2-hydroxybenzoic acid." DOI: 10.1016/j.saa.2011.05.082. [DOI ↗]
  64. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  65. 2016. "Trk-inhibiting compound." [ChEMBL bioactivity primary lit]
  66. Pitakrut, Sudarut, Sanchayanukun, Phetlada, Muncharoen, Sasithorn. 2023. "Determination of salicylic acid content in pharmaceuticals using chitosan@Fe3O4/CPE electrode detected by SWV technique." ADMET and DMPK. https://doi.org/10.5599/admet.1682. [DOI ↗]
  67. Singh, Parminder, Roberts, Michael S.. 1993. "Dermal and underlying tissue pharmacokinetics of salicylic acid after topical application." Journal of Pharmacokinetics and Biopharmaceutics 21 (4): 337-373. https://doi.org/10.1007/bf01061687. [DOI ↗]
  68. Miners, John O.. 1989. "Drug Interactions Involving Aspirin (Acetylsalicylic Acid) and Salicylic Acid." Clinical Pharmacokinetics 17 (5): 327-344. https://doi.org/10.2165/00003088-198917050-00003. [DOI ↗]
  69. Cooper, James W.. 1976. "Pharmacokinetics of Salicylic Acid." Archives of Dermatology 112 (11): 1610. https://doi.org/10.1001/archderm.1976.01630350076020. [DOI ↗]
  70. Taylor, J. Richard. 1976. "Pharmacokinetics of Salicylic Acid-Reply." Archives of Dermatology 112 (11): 1610. https://doi.org/10.1001/archderm.1976.01630350076021. [DOI ↗]
  71. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  72. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  73. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179. ↗
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📚 科学文献概览 — CAS 69-72-7MolGod_LITHUB_MAIN
⭐ 关键发现（科学文献） 18 出版物
🏆 CAS 69-72-7 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Karwan N. Abdulah, Eman I. Alsalihi, Jamil A. Juma (2025) · Zanin Journal of Science and Engineering
    重要性： 近期（2025） · open access
    SCORE 11.15 机制 Citations: 1 Open Access DOI ↗
  2. #2
    et al. (2022) · European Journal of Medicinal Chemistry
    重要性： Open access
    SCORE 9.19 药理学 Citations: 12 Open Access DOI ↗ PubMed ↗
  3. #3
    Patryk Nowak; Artur Sikorski (2026) · ACS Omega
    重要性： 近期（2026） · open access
    SCORE 8.75 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2020) · Journal of Colloid and Interface Science
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 8.69 机制 Citations: 22 DOI ↗ PubMed ↗
  5. #5
    Setshedi Itumeleng B., Smith Mark G. (2021) · Zeitschrift für Kristallographie - New Crystal Structures
    重要性： Open access
    SCORE 8.58 机制 Citations: 2 Open Access DOI ↗
  6. #6
    et al. (2018) · Journal of Colloid and Interface Science
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 8.47 机制 Citations: 30 DOI ↗ PubMed ↗
  7. #7
    et al. (2021) · Molecules
    重要性： Open access
    SCORE 8.05 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  8. #8
    Siti Raof; Sharifah Mohamad; Mhd Abas (2013) · International Journal of Molecular Sciences
    重要性： Open access
    SCORE 7.46 机制 Citations: 7 Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2016) · Drug Design, Development and Therapy
    重要性： Open access
    SCORE 7.18 药理学 Citations: 5 Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2018) · Molecules
    重要性： Open access
    SCORE 6.98 机制 Citations: 5 Open Access DOI ↗ PubMed ↗
  11. #11
    et al. (2016) · PLOS ONE
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    SCORE 6.55 机制 Citations: 1 Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026) · PLOS One
    重要性： 近期（2026） · open access
    SCORE 6.25 药理学 Open Access DOI ↗ PubMed ↗
  13. #13
    Laura Cristina Cabrera-Pérez, Itzia Irene Padilla-Martínez, Ángel Miliar-García et al. (2026) · PLoS ONE
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    SCORE 6.25 机制 Open Access
  14. #14
    et al. (2018) · Life Sciences
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    SCORE 6.06 机制 Citations: 8 DOI ↗ PubMed ↗
  15. #15
    et al. (2024) · Food and Chemical Toxicology
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    SCORE 4.9 机制 Citations: 1 DOI ↗ PubMed ↗
  16. #16
    et al. (2015) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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    Ibrahim Malami; Simon Gibbons; John P. Malkinson (2014) · Fitoterapia
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    SCORE 2.9 机制 Citations: 1 DOI ↗ PubMed ↗
  18. #18
    et al. (2011) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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    SCORE 2.4 机制 Citations: 4 DOI ↗ PubMed ↗
🔬 HPLC — 方法与参数 — CAS 69-72-7MolGod_HPLCHUB_MAIN
🔬 HPLC/GC方法 (2 方法)
📄
Validation of an HPLC Method for the Simultaneous Quantification of Metabolic Reaction Products Catalysed by CYP2C11 Enzymes in Rat Liver Microsomes: In Vitro Inhibitory Effect of Salicylic Acid on CYP2C11 Enzyme
HPLCMolecules201990% ✓CC-BYResearch method (specificity, robustness)
色谱柱： C18, 5 μm
相： for chromatographic separation of the four compounds consisted of 32% of phosphate…
检测： UV 243 nm
流速： 0.80 mL/min
温度： 30.0 °C
Inj.: 10 μL
Gradient: (series 200 LC (Liquid Chromatography) pump), a degasser, a model…
Salhab H, Naughton D, Barker J. Validation of an HPLC Method for the Simultaneous Quantification of Metabolic Reaction Products Catalysed by CYP2C11 Enzymes in Rat Liver Microsomes: In Vitro Inhibitory Effect of Salicylic Acid on CYP2C11 Enzyme. Molecules. 2019;24:4294. doi:10.3390/molecules24234294
🔗 DOI🏠 PMC📚 PubMed📄 PDF
The inhibitory effect of new chemical entities on rat liver P450 marker activities was investigated in a functional approach towards drug development. Treatment of colorectal cancer (CRC) and chemoprevention using salicylic acid has gained a lot of attention, mainly in the prevention of the onset of colon cancer. Thus, an in vitro inhibitory effect of salicylic acid on rat CYP2C11 activity was examined by using high performance liquid chromatography (HPLC). High performance liquid chromatography analysis of a CYP2C11 assay was developed on a reversed phase C18 column (SUPELCO 25 cm × 4.6 mm × 5 µm) at 243 nm using 32% phosphate buffer (pH 3.36) and 68% methanol as a mobile phase. The CYP2C11 assay showed good linearity for all components (R2 > 0.999). Substrates and metabolites were found to be stable for up to 72 h. Additionally, the method demonstrated good reproducibility, intra- and inter-day precision (<15%), acceptable recovery and accuracy (80%–120%), and low detection (1.3501 µM and 3.2757 µM) and quantitation limit values (4.914 µM and 9.927 µM) for 16α-hydroxytestosterone and testosterone, respectively. Salicylic acid acts reversibly as a noncompetitive (weak) inhibitor with Ki = 84.582 ± 2.67 µM (concentration of inhibitor to cause 50% inhibition of original enzyme activity (IC50) = 82.70 ± 2.67 µM) for CYP2C11 enzyme activity. This indicates a low potential to cause toxicity and drug–drug interactions.
cytochrome P450HPLC16α-hydroxytestosteronephenacetinsalicylic acidtestosterone
📄
Potential Assessment of UGT2B17 Inhibition by Salicylic Acid in Human Supersomes In Vitro
HPLCMolecules202192% ✓CC-BYResearch method (specificity, robustness)
色谱柱： C18, 5 μm
相： phosphate buffer at pH = 3.8 was prepared by using a 570…
检测： UV 243 nm
流速： 1.00 mL/min
温度： 80.0 °C
Inj.: 10 μL
HPLC Chromatogram💾 JCAMP📄 CSV
Salhab H, Naughton D, Barker J. Potential Assessment of UGT2B17 Inhibition by Salicylic Acid in Human Supersomes In Vitro. Molecules. 2021;26:4410. doi:10.3390/molecules26154410
🔗 DOI🏠 PMC📚 PubMed📄 PDF
Glucuronidation is a Phase 2 metabolic pathway responsible for the metabolism and excretion of testosterone to a conjugate testosterone glucuronide. Bioavailability and the rate of anabolic steroid testosterone metabolism can be affected upon UGT glucuronidation enzyme alteration. However, there is a lack of information about the in vitro potential assessment of UGT2B17 inhibition by salicylic acid. The purpose of this study is to investigate if UGT2B17 enzyme activity is inhibited by salicylic acid. A UGT2B17 assay was developed and validated by HPLC using a C18 reversed phase column (SUPELCO 25 cm × 4.6 mm, 5 μm) at 246 nm using a gradient elution mobile phase system: (A) phosphate buffer (0.01 M) at pH = 3.8, (B) HPLC grade acetonitrile and (C) HPLC grade methanol. The UGT2B17 metabolite (testosterone glucuronide) was quantified using human UGT2B17 supersomes by a validated HPLC method. The type of inhibition was determined by Lineweaver–Burk plots. These were constructed from the in vitro inhibition of salicylic acid at different concentration levels. The UGT2B17 assay showed good linearity (R2 > 0.99), acceptable recovery and accuracy (80–120%), good reproducibility and acceptable inter and intra-assay precision (<15%), low detection (6.42 and 2.76 μM) and quantitation limit values (19.46 and 8.38 μM) for testosterone and testosterone glucuronide respectively, according to ICH guidelines. Testosterone and testosterone glucuronide were found to be stable up to 72 h in normal laboratory conditions. Our investigational study showed that salicylic acid uncompetitively inhibited UGT2B17 enzyme activity. Thus, drugs that are substrates for the UGT2B17 enzyme have negligible potential effect of causing interaction with salicylic acid in humans.
glucuronidationhuman supersomessalicylic acidUGT2B17testosterone
📈 方法验证（ICH Q2）

无验证数据。请联系方法作者。

参数依据： ICH Q2(R2) ↗

📋 方法比较
技术 色谱柱 分析时间 检测 流动相 来源
HPLC C18 — UV 243 nm for chromatographic separation of the four compounds consisted… DOI ↗
HPLC C18 — UV 243 nm phosphate buffer at pH = 3.8 was prepared… DOI ↗
🔧 HPLC/GC故障排除
宽峰 / 拖尾
原因： 色谱柱磨损、流动相pH值不当、色谱柱过载、死体积
解决方案： 更换色谱柱，检查缓冲液pH值（±0.2），减少进样体积，检查接头
基线漂移
原因： 流动相污染、梯度问题、温度不稳定
解决方案： 对流动相脱气，0.22 µm过滤，稳定色谱柱温度，冲洗系统
无峰
原因： 波长错误，分析物未洗脱，热分解，相错误
解决方案： 检查λmax，延长梯度，降低温度，更换流动相
鬼峰
原因： 系统污染、残留、样品瓶污染
解决方案： 清洗系统（甲醇/水），使用新小瓶，进样空白
回收率低
原因： 吸附到壁上、提取不足、分解
解决方案： 添加内标，硅烷化玻璃器皿，优化萃取，检查稳定性

来源： Snyder, Kirkland & Dolan ↗, Waters ↗

完整HPLC方法指南 同行评审

分子特定场景、故障排除和文献参考

Molecular Predictor

Predicted parameters for this molecule (CAS 69-72-7) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
6.95 min
Range: 4.87 – 9.04
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 3.62 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

化学家的真实问题

48 godzin stracone na niewidoczne piki

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

我们的解决方案

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

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Deep Education

理解流动相化学

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

—
Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika——
Total/quarter——

2. Kolumna — z guard vs bez

—
Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj—
Main column lifetime2000 inj500 inj
Columns / quarter——
Guards / quarter——
Downtime wymiany (h)——
Total/quarter——

3. Method development — SOP vs scratch

—
Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)——

4. Fast gradient (high-throughput) — ROI

—
Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift——
Shifts potrzebnych——
Koszt pracy——
Savings——
Total annual savings: —

常见问题

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=138.12, CAS 69-72-7) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

Gradient Problem From The Lab

Selectivity by changing the buffer

You have 3 critical peak pairs. Phosphate pH 3 gives Rs=1.4. You need to reach 2.0. Change the pH or the buffer type?

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

—
Slope (Δ%B/min)
—
Gradient volume (mL)
—
Dwell vol estimate (mL)
—
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

常见问题

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 2-hydroxybenzoic acid (logP=) → szacunkowe Rt=— min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Column Choice Dilemma

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

常见问题

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=138.12 (CAS 69-72-7) use a standard C18 100 Å column.

Source: Phenomenex Guide

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Detection Gotcha

First gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

High-throughput screening 100+ samples/day

Lab QC — 100 samples a day. 23 min per sample = 38h (impossible). You need a fast method <5 min + column switcher.

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) — 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 — 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol — Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) — 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min — 1.0 mL/min
Temperatura 30°C 25°C — 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) — DAD 210/254 nm
Runtime 23 min 30 min — 25 min
Rs (typ.) 2.3 ≥ 2.0 — 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie — Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run — ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

常见问题

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla 2-hydroxybenzoic acid (CAS 69-72-7) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Prep Mistakes That Ruined The Run

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

事后分析 — 真实失败案例 经验教训

真实化学家的失误 — 发生了什么、什么有帮助、要避免什么。

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5
发生了什么：

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.

💡 Lekcja:

NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5
发生了什么：

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

💡 Lekcja:

Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Ask about this method

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 69-72-7). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Propylene glycol monomethyl ether acetate (PMA)
Ta sama kategoria · Ta sama kategoria produktu
L-Lysine HCl – High
Ta sama kategoria · Ta sama kategoria produktu
2-Ethylhexanoic Acid
Ta sama kategoria · Ta sama kategoria produktu
Ethylene glycol diacetate
Ta sama kategoria · Ta sama kategoria produktu
Propyl Acetate
Ta sama kategoria · Ta sama kategoria produktu
⚗️ Jonizacja w funkcji pH (Henderson-Hasselbalch)MolGod_PHION_1

Typ: Kwas · pKa: 2.97

024681012140%50%100%% zjonizowany% niejonowypH
pH% jonowy% niejonowy
00.1 %99.9 %
29.7 %90.3 %
491.5 %8.5 %
699.9 %0.1 %
8100.0 %0.0 %
10100.0 %0.0 %
12100.0 %0.0 %
14100.0 %0.0 %
Sources for this substance (7)
  • CRC Handbook 91st ed.
    Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • CRC Handbook 105th ed.
    Rumble, John R., Thomas J. Bruno, Maria J. Doa, and Donald R. Burgess, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • NIST WebBook — link
    Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • PubChem CID 338 — link
    Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. PubChem CID 338.
  • DrugBank DB00936 — link
    Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275. DrugBank ID DB00936.
  • ChEMBL CHEMBL424 — link
    Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192. ChEMBL ID CHEMBL424.
  • IUPAC
    Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
Bibliografia metody (Chicago)
  • Henderson, L. J. 1908. "Concerning the Relationship between the Strength of Acids and Their Capacity to Preserve Neutrality." American Journal of Physiology 21 (4): 173-179.
  • Hasselbalch, K. A. 1917. "Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebundenen Kohlensäure desselben." Biochemische Zeitschrift 78: 112-144.
  • Po, Henry N., and N. M. Senozan. 2001. "The Henderson-Hasselbalch Equation: Its History and Limitations." Journal of Chemical Education 78 (11): 1499-1503.
  • Avdeef, Alex. 2012. "Absorption and Drug Development: Solubility, Permeability, and Charge State." 2nd ed. Wiley.
  • Avdeef, Alex. 2007. "Solubility of sparingly-soluble ionizable drugs." Advanced Drug Delivery Reviews 59 (7): 568-590.
  • Volgyi, Gergely, et al. 2007. "Potentiometric and spectrophotometric pKa determination of water-insoluble compounds." Analytica Chimica Acta 583 (2): 418-428.
  • Fini, Adamo, Giuseppe Fazio, and Giuseppina Feroci. 1997. "Solubility and solubilization properties of non-steroidal anti-inflammatory drugs." Pharmaceutica Acta Helvetiae 70 (4): 305-318.
  • Mauger, John W., Anthony N. Paruta, and Robert J. Gerraughty. 1972. "Solubilities of sulfadiazine, sulfisomidine, and sulfadimethoxine." Journal of Pharmaceutical Sciences 61 (1): 94-97.
  • Lyman, Warren J., William F. Reehl, and David H. Rosenblatt. 1990. "Handbook of Chemical Property Estimation Methods." American Chemical Society.
  • Marcus, Yizhak. 1998. "The Properties of Solvents." Wiley.
  • Serjeant, E. P., and Boyd Dempsey. 1979. Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. Oxford: Pergamon Press.
  • Perrin, Douglas D. 1965. Dissociation Constants of Organic Bases in Aqueous Solution. IUPAC. London: Butterworths.
  • Goldberg, Robert N., Nand Kishore, and Rebecca Lennen. 2002. "Thermodynamic Quantities for the Ionization Reactions of Buffers." Journal of Physical and Chemical Reference Data 31 (2): 231-370.
  • Rumble, John R., Thomas J. Bruno, Maria J. Doa, and Donald R. Burgess, eds. 2024. CRC Handbook of Chemistry and Physics. 105th ed. Boca Raton, FL: CRC Press.
  • Lide, David R., ed. 2010. CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press.
  • Kim, Sunghwan, Jie Chen, Tiejun Cheng, Asta Gindulyte, Jia He, Siqian He, Qingliang Li, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380.
  • Knox, Craig, Mike Wilson, Christen M. Klinger, Mark Franklin, Eponine Oler, Alex Wilson, Allison Pon, et al. 2024. "DrugBank 6.0: the DrugBank Knowledgebase for 2024." Nucleic Acids Research 52 (D1): D1265-D1275.
  • Zdrazil, Barbara, Eloy Felix, Fiona Hunter, Emma J. Manners, James Blackshaw, Sybilla Corbett, Marleen de Veij, et al. 2024. "The ChEMBL Database in 2023." Nucleic Acids Research 52 (D1): D1180-D1192.
  • Kanehisa, Minoru, Miho Furumichi, Yoko Sato, Masayuki Kawashima, and Mari Ishiguro-Watanabe. 2023. "KEGG for taxonomy-based analysis of pathways and genomes." Nucleic Acids Research 51 (D1): D587-D592.
  • Linstrom, Peter J., and William G. Mallard, eds. 2024. NIST Chemistry WebBook. NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology.
  • Nelson, David L., and Michael M. Cox. 2017. Lehninger Principles of Biochemistry. 7th ed. New York: W. H. Freeman.
📄 分析证书（CoA） CAS 69-72-7 无 MolGod_COA_2

数据库中无此产品的证书。

📚 科学参考文献（芝加哥作者-日期格式）——点击展开

批次管理与实验室认证标准——13个独立来源（ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG）。

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [链接 ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [链接 ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [链接 ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [链接 ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [链接 ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [链接 ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [链接 ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [链接 ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [链接 ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [链接 ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [链接 ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [链接 ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [链接 ↗] — Excipient-grade CoA standard for non-API ingredients
📈 UV-VIS光谱预测器（200-400 nm） λmax 296 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400296 nmA = ε·c·lA / Aₘₐₓ (%)
化合物Salicylic acid
λmax296 nm
λmin230 nm
εmax (M⁻¹·cm⁻¹)4,000
溶剂（查询）water
溶剂（参比）methanol
浓度（M）1e-4
光程（cm）1
曲线半峰宽80 nm

模型：以 λmax 为中心的高斯曲线，按比尔-朗伯定律 A = ε · c · l 缩放。透射率 T = 10^(-A) · 100%。

📚 科学参考文献（芝加哥作者-日期格式）
  1. Wang Y, Song S, Zhang W et al.. (2025). "Deciphering phenylalanine-derived salicylic acid biosynthesis in plants.". Nature. https://doi.org/10.1038/s41586-025-09280-9 [DOI]
  2. Tang B, Lu J, Leontovyčová H et al.. (2025). "SALICYLIC ACID SENSOR1 reveals the propagation of an SA hormone surge during plant pathogen advance.". Science (New York, N.Y.). https://doi.org/10.1126/science.adw7650 [DOI]
  3. Zhu B, Zhang Y, Gao R et al.. (2025). "Complete biosynthesis of salicylic acid from phenylalanine in plants.". Nature. https://doi.org/10.1038/s41586-025-09175-9 [DOI]
  4. Li M, Li M, Qi S et al.. (2025). "Salicylic acid and ROS signaling modulate hypocotyl elongation in darkness via NPR1 and EX1.". Science advances. https://doi.org/10.1126/sciadv.adx4417 [DOI]
  5. Hong K, Nakano M, Tang Y et al.. (2025). "Emergence of isochorismate-based salicylic acid biosynthesis within Brassicales.". Proceedings of the National Academy of Sciences of the United States of America. https://doi.org/10.1073/pnas.2506170122 [DOI]
  6. Liu Y, Xu L, Wu M et al.. (2025). "Three-step biosynthesis of salicylic acid from benzoyl-CoA in plants.". Nature. https://doi.org/10.1038/s41586-025-09185-7 [DOI]
  7. et al.. (2024). "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7.". https://doi.org/10.1016/j.fct.2024.114944 [DOI]
  8. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  9. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  10. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  11. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  12. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  13. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  14. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  15. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  16. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  17. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  18. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  19. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  20. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  21. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  22. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  23. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.
🔍 独立来源确认 SINGLE λmax = 303 nm (1 来源, ±5 nm)
  • 🗃️ database Kim, Sunghwan, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. https://doi.org/10.1093/nar/gkac956. UV spectrum data for CAS 69-72-7 sourced from Hazardous Substances Data Bank (HSDB). PubChem CID: 338. Accessed 2026. λ=303 nm
  • 🔬 peer-reviewed Anonymous. 2025. "Development and Validation of a UV Spectrophotometric Absorbance Correction Method for the Simultaneous Estimation of Salicylic Acid and Niacinamide in bulk and liquid dosage form." Journal of Carcinogenesis. https://doi.org/10.64149/j.carcinog.24.1s.36-40. [DOI]
  • 🔬 peer-reviewed Chintia D, Resca S.S., Anggra I.N.A. 2024. "Analysis of Salicylic Acid in Biological Fluids (Serosal) Using Uv-Vis Spectrophotometry." Strada Journal of Pharmacy 6 (1): 104-108. https://doi.org/10.30994/sjp.v6i1.163. [DOI]

REST: /wp-json/molgod/v1/spectra/uv-vis/69-72-7?solvent=water&path_length_cm=1

🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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📜 专利（公开元数据） 无数据 MolGod_PATENT_2

目前未在Crossref/OpenAlex中找到该物质的公开专利元数据。数据将在下次缓存刷新（24小时）后自动更新。

📚 参考文献（芝加哥作者-日期格式）——点击展开
  1. Wang Y, Song S, Zhang W et al.. (2025). "Deciphering phenylalanine-derived salicylic acid biosynthesis in plants.". Nature. https://doi.org/10.1038/s41586-025-09280-9
  2. Tang B, Lu J, Leontovyčová H et al.. (2025). "SALICYLIC ACID SENSOR1 reveals the propagation of an SA hormone surge during plant pathogen advance.". Science (New York, N.Y.). https://doi.org/10.1126/science.adw7650
  3. Zhu B, Zhang Y, Gao R et al.. (2025). "Complete biosynthesis of salicylic acid from phenylalanine in plants.". Nature. https://doi.org/10.1038/s41586-025-09175-9
  4. Li M, Li M, Qi S et al.. (2025). "Salicylic acid and ROS signaling modulate hypocotyl elongation in darkness via NPR1 and EX1.". Science advances. https://doi.org/10.1126/sciadv.adx4417
  5. Hong K, Nakano M, Tang Y et al.. (2025). "Emergence of isochorismate-based salicylic acid biosynthesis within Brassicales.". Proceedings of the National Academy of Sciences of the United States of America. https://doi.org/10.1073/pnas.2506170122
  6. Liu Y, Xu L, Wu M et al.. (2025). "Three-step biosynthesis of salicylic acid from benzoyl-CoA in plants.". Nature. https://doi.org/10.1038/s41586-025-09185-7
  7. et al.. (2024). "RIFM fragrance ingredient safety assessment, 2-hydroxybenzoic acid, CAS Registry Number 69-72-7.". https://doi.org/10.1016/j.fct.2024.114944
  8. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  9. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  10. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  11. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  12. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  13. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  14. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  15. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  16. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  17. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  18. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  19. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/69-72-7?status=active&limit=10

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Rougier, André M, Pierard, Gérald, Leveque, Jean Luc, Kligman, Albert. 2004. "Dermo-epidermal stimulation elicited by a salicylic acid lipophilic derivative: a comparison with salicylic acid and all trans retinoic acid." Journal of the American Academy of Dermatology 50 (3): P31. https://doi.org/10.1016/j.jaad.2003.10.127. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Salicylic Acid.". https://doi.org/10.31003/uspnf_r4633_01_01. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnf.119633046. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "benzoic acid with salicylic acid.". https://doi.org/10.18578/bnfc.119633046. 链接 [访问日期: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "salicylic acid.". https://doi.org/10.18578/bnf.735609551. 链接 [访问日期: 2026-09-23] CC0 (metadata)
数据来自PubChem来源： PubChem (NIH) · ChEMBL
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📚 参考文献（综合书目，芝加哥作者-日期格式） 122 条目

以上折叠面板中针对CAS号69-72-7引用的所有科学来源。格式： 《芝加哥格式手册》第17版，作者-日期系统.

🗄️ 科学数据库

  1. NIST. n.d. NIST Chemistry WebBook: CAS 69-72-7. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=69-72-7.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 69-72-7. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 69-72-7. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=69-72-7.

📐 标准/指南

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 书籍

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 科学文章（同行评审）

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

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  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. IUPAC Stability Constants Database (Pettit & Powell 1993). n.d. "IUPAC Stability Constants Database (Pettit & Powell 1993): CAS 69-72-7."
  10. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
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