What is L-tartaric acid?

L-tartaric acid (CAS 87-69-4) is a chemical compound with the molecular formula C4H6O6 and a molar mass of 150.09 g/mol. Chemical data from PubChem (National Institutes of Health, USA).

What is the CAS number of L-tartaric acid?

The CAS number (Chemical Abstracts Service) for L-tartaric acid is 87-69-4.

What is the chemical formula of L-tartaric acid?

The molecular formula of L-tartaric acid is C4H6O6. IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid.

Where to buy L-tartaric acid (CAS 87-69-4)?

L-tartaric acid (CAS 87-69-4) is available at Eapearl Chemical: https://epchems.online/products/l-tartaric-acid/. Current price and availability information can be found on the product page.

L (+)-Tartaric acid

CAS 87-69-4 EC 201-766-0 C4H6O6 Powder SDS published CLP Danger

📄 Download SDS Card (PDF)

MolGod_SDSCARD_1

REACH 2020/878

v2 · 08.09.2026

Specification

Product Name	L (+)-Tartaric acid
Other Names	L (+)-Tartaric acid
CAS No.	87-69-4
EINECS No.	201-766-0
MF	C4H6O6
Molecular weight	150.09
Purity	99%
Appearance	Colorless or white crystalline powder
Density	1.76
Melting point	170-172°C
Boiling point	191.59°C
flash (ing) point	210 °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

Danger

Classification source — PubChem C&L (consensus filter, not harmonised)

No harmonised entry exists for this substance; the classification shown is the supplier consensus reported to ECHA and should be confirmed for your intended use.

H315 Causes skin irritation
H318 Causes serious eye damage
H319 Causes serious eye irritation
H335 May cause respiratory irritation

Precautionary statements (1)

P261 Avoid breathing dust/fume/gas/mist/vapours/spray

Full safety data sheet CLP label (EN)

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

Packaging and shipping

Bag25kg

IBC Dag25kg

ISO tank (20ft)24–26 m³

ISO tank (40ft)48–50 m³

L(+)-citric acid is a naturally occurring organic acid widely found in fruits such as grapes and bananas. It is one of the two optical isomers of citric acid. With its unique refreshing sour taste, high optical purity, excellent chelating ability and chiral characteristics, L(+)-citric acid has become a multi-functional platform molecule connecting various fields such as food and beverage, pharmaceutical manufacturing, chiral synthesis, green electroplating and high-end research. We, with a profound understanding of natural raw materials and strict control over quality, meet the strict demands of different industries for safety, compliance and high performance.

L+)- Tartaric acid, food grade / pharmaceutical grade / reagent grade factory, providing support for food, medicine, chiral synthesis, electroplating, and laboratory applications

Product Description

Anhui Eapearl Chemical Co., Ltd., As a professional source factory of fine chemicals and natural product derivatives, we are dedicated to providing customers with L(+)-citric acid products that are derived from nature and of high optical purity, as well as professional application solutions. L(+)-citric acid is a natural organic acid widely present in fruits such as grapes and bananas, and is one of the two optical isomers of citric acid. With its unique refreshing sour taste, high optical purity, excellent chelating ability and chiral characteristics, L(+)-citric acid has become a multi-functional platform molecule connecting multiple fields such as food and beverage, pharmaceutical manufacturing, chiral synthesis, green electroplating and high-end research. We meet the strict demands of different industries for safety, compliance and high performance through our profound understanding of natural raw materials and strict quality control. L+)- Tartaric acid, food grade / pharmaceutical grade / reagent grade factory, providing support for food, medicine, chiral synthesis, electroplating, and laboratory applications

L+)- Tartaric acid, food grade / pharmaceutical grade / reagent grade factory, providing support for food, medicine, chiral synthesis, electroplating, and laboratory applications

Delivery&Payment method

L+)- Tartaric acid, food grade / pharmaceutical grade / reagent grade factory, providing support for food, medicine, chiral synthesis, electroplating, and laboratory applications

Frequently asked

In what packaging is L (+)-Tartaric acid shipped?

Standard formats are Bag (25kg), IBC Dag (25kg), 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 L (+)-Tartaric acid?

Yes. A full safety data sheet for CAS 87-69-4 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%. Tighter specifications are confirmed against the production batch before shipment.

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🧬 3D Molecule Visualizer

Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.

📊 Physicochemical data — CAS 87-69-4MolGod_PROPHUB_MAIN

📊 Physicochemical properties

Quick Reference

Formula: C₄H₆O₆

MW: 150.09 g/mol

CAS: 87-69-4

🔬 Advanced Properties

Chemical Identifiers

SMILES: [C@@H]([C@H](C(=O)O)O)(C(=O)O)O

Last updated: unconfirmed

Property	Value	Unit	Conditions	Source
Melting point	169 ^[1]	°C	1 atm	No primary source
Water solubility	bardzo dobrze rozpuszczalna	—	qualitative description (no numerical value)	No primary source
Density (ρ)	1.79	g/cm³		No primary source
logP (octanol/water)	-1.9	—		No primary source

Chemical Overview: L-Tartaric acidMolGod_OVERVIEW_1

Molecular formula	C₄H₆O₆^[1]
Molecular weight	150.09 g/mol^[1]
Melting point	169 °C^[1]
Density	1.79 g/cm³
LogP (lipophilicity)	-1.9^[1]
IUPAC name	(2R,3R)-2,3-dihydroxybutanedioic acid^[1]
SMILES	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`^[1]
InChIKey	`FEWJPZIEWOKRBE-JCYAYHJZSA-N`^[1]

Synonyms: L-tartaric acid · 87-69-4 · L-(+)-Tartaric acid · L(+)-Tartaric acid · tartaric acid

Data sources: PubChem (NLM/NIH)
Last updated: 2026-09-21

📚 Scientific references (Chicago Author-Date) (1 sources)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecular formula · Molecular weight · Melting point · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey

SCIENTIFIC RESEARCH

[1]PubMed2026

Surface-Engineered Selenium Nanoparticles with L-Asparagine and Tartaric Acid: Therapeutic Efficacy Against Breast Cancer and Bacterial Infections.

Marzban A, Salari Nejad K, Zand M et al.. (2026). "Surface-Engineered Selenium Nanoparticles with L-Asparagine and Tartaric Acid: Therapeutic Efficacy Against Breast Cancer and Bacterial Infections.".

[2]PubMed2025

Urinary tartaric acid as a biomarker of wine consumption and cardiovascular risk: the PREDIMED trial.

Domínguez-López I, Lamuela-Raventós RM, Razquin C et al.. (2025). "Urinary tartaric acid as a biomarker of wine consumption and cardiovascular risk: the PREDIMED trial.". European heart journal. https

[3]PubMed2024

Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.

Dong S, Xuan J, Feng Y et al.. (2024). "Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.". The Journal of biological chemistry. https

[4]PubMed2022

Acute kidney injury in dogs following ingestion of cream of tartar and tamarinds and the connection to tartaric…

Wegenast CA, Meadows ID, Anderson RE et al.. (2022). "Acute kidney injury in dogs following ingestion of cream of tartar and tamarinds and the connection to tartaric acid as the proposed toxic princip

[5]PubMed2019

Enantiomeric Tartaric Acid Production Using cis-Epoxysuccinate Hydrolase: History and Perspectives.

Xuan J, Feng Y. (2019). "Enantiomeric Tartaric Acid Production Using cis-Epoxysuccinate Hydrolase: History and Perspectives.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules24050903

📚 Scientific references (Chicago Author-Date) 5 refs · 1 baz

MOLECULE Per-CAS bibliography (live from 13+ databases)

Sources: db:pubmed (5)

db:pubmed Marzban A, Salari Nejad K, Zand M et al.. (2026). "Surface-Engineered Selenium Nanoparticles with L-Asparagine and Tartaric Acid: Therapeutic Efficacy Against Breast Cancer and Bacterial Infections.". Iranian journal of medical sciences. https://doi.org/10.30476/ijms.2026.108826.4394 →
db:pubmed Domínguez-López I, Lamuela-Raventós RM, Razquin C et al.. (2025). "Urinary tartaric acid as a biomarker of wine consumption and cardiovascular risk: the PREDIMED trial.". European heart journal. https://doi.org/10.1093/eurheartj/ehae804 →
db:pubmed Dong S, Xuan J, Feng Y et al.. (2024). "Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.". The Journal of biological chemistry. https://doi.org/10.1016/j.jbc.2024.105635 →
db:pubmed Wegenast CA, Meadows ID, Anderson RE et al.. (2022). "Acute kidney injury in dogs following ingestion of cream of tartar and tamarinds and the connection to tartaric acid as the proposed toxic principle in grapes and raisins.". Journal of veterinary emergency and critical care (San Antonio, Tex. : 2001). https://doi.org/10.1111/vec.13234 →
db:pubmed Xuan J, Feng Y. (2019). "Enantiomeric Tartaric Acid Production Using cis-Epoxysuccinate Hydrolase: History and Perspectives.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules24050903 →

Regulatory status of the substance

This substance is subject to regulatory requirements: hazardous waste management (BDO register). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.

🧮 Stoichiometry CalculatorMolGod_STOICH_1

🧪 Chemical DataMolGod_CHEMDATA_1

CAS Number: 87-69-4
Molecular formula: C4H6O6
Molar mass: 150.09 g/mol
IUPAC name (EN): (2R,3R)-2,3-dihydroxybutanedioic acid
SMILES: [C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N

📡 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

Density: 1.7900 g/cm³ @ 20°C

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 External identifiersMolGod_EXTID_1

4 of 16 ID systems25%

Database	Identifier	Actions
CAS Registry Number	87-69-4	Open →
PubChem CID	444305^[1]	Open →
InChIKey	FEWJPZIEWOKRBE-JCYAYHJZSA-N^[1]	Open →
SMILES	[C@@H]([C@H](C(=O)O)O)(C(=O)O)O^[1]

Sources: PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

📚 Scientific references (Chicago Author-Date) (1 sources)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · SMILES

Dalsza literatura

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

Extended Bibliography (5)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "A Most Enantioselective Chiral Surface: Tartaric Acid on All Surfaces Vicinal to Cu(110).". https://doi.org/10.1021/acs.langmuir.9b02476.s001. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Tartaric Acid.". https://doi.org/10.31003/fcc_f100617_03_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Tartaric Acid.". https://doi.org/10.31003/uspnf_r1526_01_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Tartaric acid." AccessScience. https://doi.org/10.1036/1097-8542.678400. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Tartaric Acid.". https://doi.org/10.31003/uspnf_m80530_04_01. link [accessed: 2026-09-23] CC0 (metadata)

📡 Spectroscopy — CAS 87-69-4MolGod_SPECHUB_MAIN

📊 Spectroscopic spectra databases — inline data 9 sources MolGod_SPECDB_2

Spectra are fetched on demand from 9 sources. Each spectrum is stored in our database — the next time it is opened there are zero requests to the external API. Download JCAMP-DX / CSV / PNG for every spectrum without searching.

IR IR (Infrared) — NIST WebBook

Public domain (US Federal)

▶ Click to load spectrum

🔗 Source

— points

📚 NIST Chemistry WebBook, SRD 69

MS (NIST) Mass Spectrum (EI) — NIST WebBook

Public domain (US Federal)

▶ Click to load spectrum

🔗 Source

— points

📚 NIST Standard Reference Database 1A

UV-Vis UV/Visible Absorption — NIST WebBook

Public domain (US Federal)

▶ Click to load spectrum

🔗 Source

— points

📚 NIST Chemistry WebBook, SRD 69

¹H NMR NMR (¹H, ¹³C) — NMRShiftDB

CC-BY-SA 4.0

▶ Click to load spectrum

🔗 Source

— points

📚 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

CC-BY 4.0

▶ Click to load spectrum

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— points

📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777

IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)

Free for non-commercial

Reference source — no public API. Open in an external database:

🔗 IR/NMR/MS (SDBS) →

📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)

JP Monograph Japanese Pharmacopoeia — Monographs

Reference only

Reference source — no public API. Open in an external database:

🔗 JP Monograph →

📚 Japanese Pharmacopoeia 18th Edition (2021)

WHO INN WHO — International Nonproprietary Names

WHO Model Lists (free)

Reference source — no public API. Open in an external database:

🔗 WHO INN →

📚 WHO INN Programme

DOAJ DOAJ — Directory of Open Access Journals

OA journal index (mixed)

Reference source — no public API. Open in an external database:

🔗 DOAJ →

📚 DOAJ — doaj.org

🔬 Interactive spectra (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Data retrieved live from multiple sources (priority chain). JCAMP-DX / CSV / PNG available for download under each spectrum. ⓘ Single source ★★☆☆☆ ⓘ Single source ★★☆☆☆

IR — Fourier-transform infrared

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MS — Mass spectrometry (EI 70eV)

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Structural propertiesMolGod_STRUCT3D_1

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❓ Frequently asked questions (3)MolGod_FAQ_1

What is the CAS number of 87-69-4?

The CAS number for 87-69-4 is 87-69-4. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

Helpful?

What is 87-69-4?

87-69-4 (CAS 87-69-4) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).

Helpful?

How should 87-69-4 be stored?

87-69-4 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.

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Download structure filesMolGod_STRDL_1

Molecular structure files from the PubChem database (NIH). Compatible with Avogadro, PyMOL, Jmol, and ChemDraw.

📄 .SDF 📄 .MOL 📈 3D JSON 🌐 More formats (PubChem)

Source: PubChem, National Library of Medicine (NIH). CID: 444305

🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

Enter the L-Tartaric acid concentration in any unit — the rest will be calculated automatically.

MW: 150.09 g/mol · IUPAC Gold Book ↗

⚗️ Conversion formulas + citations (per formula)

Conversion	Formula	Accuracy	Source
% (w/v) ↔ molarity	c (mol/L) = (% × 10) / MW	±0.5% rel. when density ≈ 1.0 g/mL	IUPAC (2019)
millimolar ↔ molar	c (mol/L) = mM × 10⁻³	Exact	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)
molarity (mol/L)	c = n/V = (m/MW)/V	±0.1% (depends on MW precision)	IUPAC (2019)
parts per million (mg/L) ↔ molarity	c (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous	±1% (density-independent for dilute solutions)	IUPAC (2019)
mg/mL ↔ molarity	c (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 ↔ molarity	c (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 ↔ molarity	c (mol/L) = mmol/L × 10⁻³	Exact	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)
Celsius ↔ Kelvin	T(K) = t(°C) + 273.15	±0.01 K (ITS-90 scale)	BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ Fahrenheit	T(°F) = T(°C) × 9/5 + 32	±0.1 °F	Thompson A, Taylor BN (2008)
density-corrected % ↔ molarity	c (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL	±0.1% when ρ known to 3 decimals	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)

📚 Bibliography (8 authoritative sources)

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
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
BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
→ International SI definitions (incl. redefined kilogram 2019)
ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
→ General rules for physical quantities and units
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
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)
IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
→ Definitions of mass fraction, molality, normality, ppm, activity
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

Similar molecular structuresMolGod_SIMSTR_1

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🧪 Solution Preparation Wizard WIZARD MolGod_PREP_1

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Calculations per: IUPAC Gold Book ↗, Merck ↗

Computational chemistryMolGod_COMPCHEM_1

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🛡️ Safety — CAS 87-69-4MolGod_SAFEHUB_MAIN

Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.

GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger

GHS05 Corrosive

GHS07 Irritant / harmful

🚨 Hazard statements (H)

H302 — Harmful if swallowed
H315 — Causes skin irritation
H317 — May cause an allergic skin reaction
H318 — Causes serious eye damage
H319 — Causes serious eye irritation
H335 — May cause respiratory irritation

🛡 Precautionary statements (P)

P261 — Avoid breathing dust/fume/gas/mist/vapours/spray

⚠ Classification based on a consensus of sources (PubChem / supplier notifications) — not verified against the harmonised classification in Annex VI (CLP). The scope of hazards may be broader than the official classification; verify against the supplier's current safety data sheet before use.

Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.

📋 Regulatory compliance checklist Irritant 2 required 7 items

ℹ️ Regulatory obligations checklist for CAS 87-69-4. Status based on: ADR 2025 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis).

▣ SDS (Safety Data Sheet) available required

How to comply: Requirement: current SDS compliant with Reg. 1907/2006 (REACH) Annex II, 16-section format.

Legal basis: Regulation (EC) 1907/2006 (REACH) Art. 31 + Annex II
📎 Source / form ↗
▣ Compliant CLP label (pictograms + signal word + H/P) required

How to comply: The label must include: GHS pictograms, the signal word (Danger/Warning), hazard (H) and precautionary (P) statements, and manufacturer details. Required since 2010 (substances) and 2015 (mixtures).

Legal basis: Regulation (EC) 1272/2008 (CLP) Art. 17-33
📎 Source / form ↗
❓ ADR transport (international agreement) to be verified

How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2025 (Table A) and in section 14 of the safety data sheet (SDS).

Legal basis: European Agreement ADR 2025 + Act of 19 August 2011 on the transport of dangerous goods
📎 Source / form ↗
🔵 REACH registration (>1 t/year EU import) conditional

How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list.

Legal basis: Regulation (EC) 1907/2006 (REACH) Art. 5-22
📎 Source / form ↗
❓ SVHC notification (Substances of Very High Concern) to be verified

How to comply: SVHC status not verified against the available dataset — check the current ECHA candidate list; do not assume the absence of an entry.

Legal basis: REACH Art. 7(2) + 33 — SVHC notification + communication
📎 Source / form ↗
❓ REACH Annex XIV (authorisation list) to be verified

How to comply: Not verified against the ECHA Authorisation List — check REACH Annex XIV.

Legal basis: Regulation (EC) 1907/2006 (REACH) Annex XIV — authorisation
📎 Source / form ↗
❓ REACH Annex XVII (use/marketing restrictions) to be verified

How to comply: Brak wpisu w zbiorze klasyfikacji zharmonizowanej (CLP Załącznik VI) dla tego numeru CAS — status poz. 28–30 (zakaz CMR) NIEZWERYFIKOWANY; nie zakładać braku ograniczenia. Zbiór ograniczeń Załącznika XVII również niepełny — sprawdź skonsolidowany Załącznik XVII oraz klasyfikację zharmonizowaną CMR na stronach ECHA.

Legal basis: Regulation (EC) 1907/2006 (REACH) Annex XVII — restrictions on manufacture/placing on the market/use
📎 Source / form ↗

📚 Scientific references (Chicago Author-Date)

European Parliament and Council. 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. CLP Regulation 1272/2008. [link ↗] — Classification, labelling and packaging of substances + mixtures (GHS implementation in the EU)
European Parliament and Council. 2006. Regulation (EC) No 1907/2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). Official Journal of the European Union L 396/1. REACH Regulation 1907/2006. [link ↗] — REACH — registration, evaluation and authorisation of chemicals; SVHC; SDS Annex II
Ministerstwo Rodziny i Polityki Społecznej Rzeczypospolitej Polskiej. 2024. Rozporządzenie Ministra Rodziny i Polityki Społecznej z dnia 4 września 2024 r. w sprawie najwyższych dopuszczalnych stężeń i natężeń czynników szkodliwych dla zdrowia w środowisku pracy. Dziennik Ustaw RP 2024 poz. 1017. [link ↗] — NDS and NDSCh for ~600 chemical substances — current Polish occupational exposure limits
United Nations Economic Commission for Europe (UNECE). 2025. European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR), 2025 Edition. United Nations, Geneva. ADR 2025. [link ↗] — International agreement on the road transport of dangerous goods — UN numbers, classes, packaging

📚 Consolidated scientific references — Chicago Author-Date 10 sources

References collected from all Safety Hub tabs. CAS: 87-69-4 · PubChem ↗

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, Regulations
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
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
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
European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
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

Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.

📈 Analytical statistics (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).

Measurement results:

Separator: comma, space, tab, new line. Minimum 3 measurements.

📐 Statistical formulas

x̄ = Σxᵢ / n — arithmetic mean
s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
s = √s² — standard deviation
RSD% = (s / x̄) × 100% — relative standard deviation
CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
G = |xᵢ - x̄| / s — Grubbs' test
Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Source: ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Buffer Recipe Calculator UNIQUE

Choose a buffer from the list of 20 popular systems → enter the target pH → get an exact recipe with the masses to weigh out.

Step 1: Choose a buffer system

📜 Recipe history (last 10)

📅 Project Planner — Lab Experiment Manager NEW

Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.

🧪 Solubility and solvent compatibility MolGod_SOLUB_1

Molecule

L-Tartaric acid

Formula

C4H6O6

logP (XLogP3)

-1.90

Mass (g/mol)

150.09

Polarity

Hydrophilic (polar)

⚠️ HSP estimate (literature / group contribution). Indicative data — does not replace experimental studies.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 14..

Solvent	Compat.	Ra	GC-MS	HPLC	Applications	References
Water (H₂O)	miscible	13.7	✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	+ Good	11.5	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	+ Good	9.3	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	− Poor	23.5	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	− Poor	25.5	✗ Nie	B (RP) (RP)	HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis	Aguilar, M.I. ↗NIST ↗CRC ↗Snyder & Kirkland ↗Reichardt 2011 ↗GESTIS ↗
DMSO	~ Avg.	20.8	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	− Poor	22.9	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	− Poor	24.6	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	− Poor	25.7	✓ Tak	N/A (toxic) (N/A)	NMR (CDCl3)lipid extraction (Folch method)NP-TLC	IARC Monographs ↗NIST ↗IARC 73 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Hexane	− Poor	32.6	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	− Poor	29.8	✓ Tak	B (NP) (NP)	NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)	GESTIS DGUV ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗

Sources: PubChem (NIH) · Hansen Solubility Database

📚 Scientific references for solvents (Chicago Author-Date) — click to expand

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

Water (H₂O)

NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
IAPWS — IAPWS Release on Static Dielectric Constant of Water
Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
GESTIS — GESTIS Substance Database — Water

Ethanol (EtOH)

NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
CRC — CRC Handbook — Ethanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
Smallwood — Handbook of Organic Solvent Properties — Ethanol
GESTIS — GESTIS Substance Database — Ethanol

Methanol (MeOH)

NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
CRC — CRC Handbook — Methanol physical constants
Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
GESTIS — GESTIS Substance Database — Methanol

Acetone

NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
CRC — CRC Handbook — Acetone physical & thermodynamic constants
Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
Smallwood — Handbook of Organic Solvent Properties — Acetone
GESTIS — GESTIS Substance Database — Acetone

Acetonitrile (ACN)

NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
CRC — CRC Handbook — Acetonitrile constants
Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
GESTIS — GESTIS Substance Database — Acetonitrile

DMSO

NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
GESTIS — GESTIS Substance Database — DMSO

THF

NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
Smallwood — Handbook of Organic Solvent Properties — THF
GESTIS — GESTIS Substance Database — Tetrahydrofuran

DCM (CH₂Cl₂)

NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
GESTIS — GESTIS Substance Database — Dichloromethane

Chloroform (CHCl₃)

NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
GESTIS — GESTIS Substance Database — Chloroform

n-Hexane

NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
GESTIS — GESTIS Substance Database — n-Hexane

Toluene

NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
IARC 71 — IARC Monograph 71 — Toluene
Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
Smallwood — Handbook of Organic Solvent Properties — Toluene
GESTIS — GESTIS Substance Database — Toluene

Solubility theory (applied in compatibility prediction):

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).
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP triplet (dD, dP, dH) + Ra formula.
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
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.
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.
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.
Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
PubChem Compound Database — CAS 87-69-4 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.

🌐 Hansen Solubility Sphere (3D)

The closer to the molecule (red sphere), the better the solvent. · Advanced: labels + grid + axes + pulsation.

Your molecule

Dobra (Ra < R₀)

Graniczna (Ra < 1,5×R₀)

Poor (Ra ≥ 1.5×R₀)

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 14..

📚 Data sources HSP + Ra

Marzban A, Salari Nejad K, Zand M et al.. (2026). "Surface-Engineered Selenium Nanoparticles with L-Asparagine and Tartaric Acid: Therapeutic Efficacy Against Breast Cancer and Bacterial Infections.". Iranian journal of medical sciences. https://doi.org/10.30476/ijms.2026.108826.4394 [DOI ↗]
Domínguez-López I, Lamuela-Raventós RM, Razquin C et al.. (2025). "Urinary tartaric acid as a biomarker of wine consumption and cardiovascular risk: the PREDIMED trial.". European heart journal. https://doi.org/10.1093/eurheartj/ehae804 [DOI ↗]
Dong S, Xuan J, Feng Y et al.. (2024). "Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.". The Journal of biological chemistry. https://doi.org/10.1016/j.jbc.2024.105635 [DOI ↗]
Wegenast CA, Meadows ID, Anderson RE et al.. (2022). "Acute kidney injury in dogs following ingestion of cream of tartar and tamarinds and the connection to tartaric acid as the proposed toxic principle in grapes and raisins.". Journal of veterinary emergency and critical care (San Antonio, Tex. : 2001). https://doi.org/10.1111/vec.13234 [DOI ↗]
Xuan J, Feng Y. (2019). "Enantiomeric Tartaric Acid Production Using cis-Epoxysuccinate Hydrolase: History and Perspectives.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules24050903 [DOI ↗]
Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers: Their Correlation with Chemical Structure; Their Numerical Estimation and Prediction from Additive Group Contributions. 4th ed. Amsterdam: Elsevier. [DOI ↗]
Stefanis, Eirini, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29 (2): 568–585. [DOI ↗]
Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. Boca Raton: CRC Press. [DOI ↗]
Hansen Solubility Database — hansen-solubility.com
PubChem — pubchem.ncbi.nlm.nih.gov

Method: Group Contribution (GC) — rapid δD/δP/δH estimation from logP when experimental data are unavailable. Accuracy ±2 MPa^½. For higher precision → HSPiP software.

Hansen Solubility Parameters:

δD: 17.5 MPa^0.5

δP: 11 MPa^0.5

δH: 30.2 MPa^0.5

⚗️ Check reaction compatibility MolGod_RXNCOMP_1

Health: 2/4

Flammability: 0/4

Reactivity: 0/4

Per NFPA 704 / calculated from H-codes

Check whether L-Tartaric acid is compatible with another reagent

📦 Storage compatibility matrix

	Acids	Bases	Oxidizers	Flammable	Toxic	Gazy
Acids	✓	✗	✗	✗	⚠	✗
Bases	✗	✓	⚠	⚠	⚠	⚠
Oxidizers	✗	⚠	✓	✗	⚠	✗
Flammable	✗	⚠	✗	✓	⚠	✗
Toxic	⚠	⚠	⚠	⚠	✓	⚠
Gazy	✗	⚠	✗	✗	⚠	✓

✓ Can be stored together · ⚠ Caution · ✗ Do NOT store together · OSHA Chemical Segregation ↗

Compatibility data from: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratory calculators (8) MolGod_LABCALC_1

ppm → mg/L

Temperature C↔F↔K

Verified formulas: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopic Databases MolGod_SPECDB_3

¹H NMR NMRShiftDB ↗ IR NIST WebBook ↗ MS MoNA ↗ UV-Vis SDBS Japan ↗ MS (NIST) NIST MS ↗ NMR (SDBS) SDBS NMR ↗ JP Monograph Farmacopea JP ↗ WHO INN WHO Model ↗ DOAJ Open Access ↗

📋 Laboratory protocol generator MolGod_PROTOCOL_1

Target concentration

Volume (mL)

Initials

Protocol generated based on: GHS SDS, Aldrich Lab Guide ↗

🏷️ Label generator (QR) MolGod_LABEL_1

Concentration

Preparation Date

Initials

Deskryptory Lipinskiego (struktura)

Drug-likeness radar chart (Lipinski Ro5 / Veber). Green zone = compliance with criteria.

Predictive data — properties calculated in silico (SMILES/RDKit). These do not replace clinical studies. Do not use for drug evaluation without experimental verification.

✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=150, LogP=-1.9)✗ REOS (MW=150)✗ Lead-like Ro3 (HBD=4, HBA=6)

Property	Value	Rating
Absorption (GI)	high	✓
BBB permeability	no
Bioavailability (Daina 2017)	55%
CYP450 profile	CYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS alerts	0	✓
Brenk alerts	0	✓
pKa (pH 7.4)	2.98 (curated)
⚠ Toxicology (pkCSM): invalid pkCSM response
hERG (cardiotox.)	—
P-gp substrate	—
Ames mutagenicity	—
DILI (hepatotox.)	—
LogS (aq. solub.)	—

Sources (ADMET methodology)

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.
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.
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.
Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
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.
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.
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.
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.
Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
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.
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.
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.
Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
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.
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.
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.
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.
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.
Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
Marzban A, Salari Nejad K, Zand M et al.. (2026). "Surface-Engineered Selenium Nanoparticles with L-Asparagine and Tartaric Acid: Therapeutic Efficacy Against Breast Cancer and Bacterial Infections.". Iranian journal of medical sciences. https://doi.org/10.30476/ijms.2026.108826.4394
Domínguez-López I, Lamuela-Raventós RM, Razquin C et al.. (2025). "Urinary tartaric acid as a biomarker of wine consumption and cardiovascular risk: the PREDIMED trial.". European heart journal. https://doi.org/10.1093/eurheartj/ehae804
Dong S, Xuan J, Feng Y et al.. (2024). "Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.". The Journal of biological chemistry. https://doi.org/10.1016/j.jbc.2024.105635
Wegenast CA, Meadows ID, Anderson RE et al.. (2022). "Acute kidney injury in dogs following ingestion of cream of tartar and tamarinds and the connection to tartaric acid as the proposed toxic principle in grapes and raisins.". Journal of veterinary emergency and critical care (San Antonio, Tex. : 2001). https://doi.org/10.1111/vec.13234
Xuan J, Feng Y. (2019). "Enantiomeric Tartaric Acid Production Using cis-Epoxysuccinate Hydrolase: History and Perspectives.". Molecules (Basel, Switzerland). https://doi.org/10.3390/molecules24050903
Katalin Nemák, Mária Acs, Zsuzsa M. Jászay et al. 1996. "Study of the diastereoisomers formed between (N-alkyl)-pipecolic acid-anilides and 2R,3R-tartaric acid or O,O′-dibenzoyl-2R,3R-tartaric acid. Do the tartaric acids form molecular-complexes, instead of salts during optical resolutions?." Tetrahedron. DOI: 10.1016/0040-4020(95)00992-2. [DOI ↗]
Dávid Kozma, Zsolt Böcskei, Csaba Kassai et al. 1996. "Optical resolution of racemic alcohols by diastereoisomeric complex formation with O,O′-dibenzoyl-(2R,3R)-tartaric acid; the crystal structure of the (–)-(1R,2S,5R)-menthol·O,O′-dibenzoyl-(2R,3R)-tartaric acid complex." Chem. Commun.. DOI: 10.1039/cc9960000753. [DOI ↗]
2023. "AOAC Official Method 940.05Cream of Tartar and Free Tartaric Acid in Tartrate Powders." Official Methods of Analysis of AOAC INTERNATIONAL. DOI: 10.1093/9780197610145.003.2655. [DOI ↗]
Zhang, Qi; Ren, Siru; Gu, Chenming; et al. 2021. "Enhanced enantioselectivity of tartaric acid in capillary electrophoresis: From tartaric acid to tartaric acid-based ionic liquid." Journal of Molecular Liquids. DOI: 10.1016/j.molliq.2020.114840. [DOI ↗]
Holleman, A. F. 2003. "dl ‐Tartaric Acid." Organic Syntheses. DOI: 10.1002/0471264180.os006.25. [DOI ↗]
"Tartaric Acid." DOI: 10.31003/fcc_f100617_03_01. [DOI ↗]
"Tartaric Acid." DOI: 10.31003/uspnf_r1526_01_01. [DOI ↗]
"Tartaric acid." AccessScience. DOI: 10.1036/1097-8542.678400. [DOI ↗]
"Tartaric Acid." DOI: 10.31003/uspnf_m80530_04_01. [DOI ↗]
"Tartaric Acid TS." DOI: 10.31003/uspnf_r3332_01_01. [DOI ↗]
Anonymous. "A Most Enantioselective Chiral Surface: Tartaric Acid on All Surfaces Vicinal to Cu(110).". https://doi.org/10.1021/acs.langmuir.9b02476.s001. [DOI ↗]
Anonymous. "Tartaric Acid.". https://doi.org/10.31003/fcc_f100617_03_01. [DOI ↗]
Anonymous. "Tartaric Acid.". https://doi.org/10.31003/uspnf_r1526_01_01. [DOI ↗]
Anonymous. "Tartaric acid." AccessScience. https://doi.org/10.1036/1097-8542.678400. [DOI ↗]
Anonymous. "Tartaric Acid.". https://doi.org/10.31003/uspnf_m80530_04_01. [DOI ↗]
K. NEMAK, M. ACS, Z. M. JASZAY et al. 1996. "ChemInform Abstract: Study of the Diastereoisomers Formed Between (N‐Alkyl)‐pipecolic Acid Anilides and 2R,3R‐Tartaric Acid of O,O′‐Dibenzoyl‐2R,3R‐tartaric Acid. Do the Tartaric Acid Form Molecular Complexes Instead of Salts During Optical Resolutions?." ChemInform. DOI: 10.1002/chin.199620126. [DOI ↗]
L. DUHAMEL, J. C. PLAQUEVENT. 1983. "ChemInform Abstract: SYNTHESIS OF (2R,3R)‐O,O‐DIPIVALOYLTARTARIC ACID (DPTA) AND OF (2R,3R)‐O,O‐BIS(ADAMANTANE‐1‐CARBONYL)TARTARIC ACID (DATA), USEFUL CHIRAL REAGENTS FOR ASYMMETRIC PROTONATIONS." Chemischer Informationsdienst. DOI: 10.1002/chin.198310162. [DOI ↗]
L. Duhamel, J. C. Plaquevent. 1982. "SYNTHESIS OF (2R,3R) 0,0-DIPIVALOYLTARTARIC ACID (DPTA) AND OF (2R,3R) 0,0-DI(ADAMANTANE-1 CARBONYL) TARTARIC ACID (DATA), USEFUL CHIRAL REAGENTS FOR ASYMMETRIC PROTONATIONS." Organic Preparations and Procedures International. DOI: 10.1080/00304948209354928. [DOI ↗]
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 ↗]
Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
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 ↗]
PubMed PMID nchembio.145-comp24. (Metadata fetch failed.) ↗
PubMed PMID PubChem. (Metadata fetch failed.) ↗
Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
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.
ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
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. ↗
Mohsen A. Hedaya. 2003. "Basic Pharmacokinetics." mohsen A. hedaya. ↗

🧪 Solution preparation assistant (Smart Prep) MolGod_PREP_2

Enter what you want to prepare — I'll generate an SOP

Examples below — click to insert:

Preset recipes:

📚 Scientific literature overview — CAS 87-69-4MolGod_LITHUB_MAIN

⭐ Key findings (scientific literature) 5 publications

🏆 CAS 87-69-4 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.

#1

Optical resolution of racemic alcohols by diastereoisomeric complex formation with O,O′-dibenzoyl-(2R,3R)-tartaric acid; the crystal structure of the (–)-(1R,2S,5R)-menthol·O,O′-dibenzoyl-(2R,3R)-tartaric acid complex

Dávid Kozma, Zsolt Böcskei, Csaba Kassai et al. (1996) · Chem. Commun.

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 4.94 Mechanism Citations: 12 DOI ↗
#2

Study of the diastereoisomers formed between (N-alkyl)-pipecolic acid-anilides and 2R,3R-tartaric acid or O,O′-dibenzoyl-2R,3R-tartaric acid. Do the tartaric acids form molecular-complexes, instead of salts during optical resolutions?

Katalin Nemák, Mária Acs, Zsuzsa M. Jászay et al. (1996) · Tetrahedron

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 4.56 Mechanism Citations: 32 DOI ↗
#3

SYNTHESIS OF (2R,3R) 0,0-DIPIVALOYLTARTARIC ACID (DPTA) AND OF (2R,3R) 0,0-DI(ADAMANTANE-1 CARBONYL) TARTARIC ACID (DATA), USEFUL CHIRAL REAGENTS FOR ASYMMETRIC PROTONATIONS

L. Duhamel, J. C. Plaquevent (1982) · Organic Preparations and Procedures International

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 3.8 Mechanism Citations: 9 DOI ↗
#4

ChemInform Abstract: SYNTHESIS OF (2R,3R)‐O,O‐DIPIVALOYLTARTARIC ACID (DPTA) AND OF (2R,3R)‐O,O‐BIS(ADAMANTANE‐1‐CARBONYL)TARTARIC ACID (DATA), USEFUL CHIRAL REAGENTS FOR ASYMMETRIC PROTONATIONS

L. DUHAMEL, J. C. PLAQUEVENT (1983) · Chemischer Informationsdienst

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 0.8 Mechanism DOI ↗
#5

ChemInform Abstract: Study of the Diastereoisomers Formed Between (N‐Alkyl)‐pipecolic Acid Anilides and 2R,3R‐Tartaric Acid of O,O′‐Dibenzoyl‐2R,3R‐tartaric Acid. Do the Tartaric Acid Form Molecular Complexes Instead of Salts During Optical Resolutions?

K. NEMAK, M. ACS, Z. M. JASZAY et al. (1996) · ChemInform

Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).

SCORE 0 Mechanism DOI ↗

Tag	TF	DF	IDF	Score
tartaric	6	4	1.182	7.094
-dibenzoyl-	3	2	1.693	5.079
cheminform	3	2	1.693	5.079
diastereoisomers formed	2	2	1.693	4.741
instead salts	2	2	1.693	4.741
salts optical	2	2	1.693	4.741
optical resolutions	2	2	1.693	4.741
carbonyl tartaric	2	2	1.693	4.741
tartaric useful	2	2	1.693	4.741
useful chiral	2	2	1.693	4.741

🔬 HPLC — methods & parameters — CAS 87-69-4MolGod_HPLCHUB_MAIN

📈 HPLC gradient — optimizer (LSS) TEMPLATE

Gradient based on PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

Column: C18
Buffer: phosphate
Flow: 1 mL/min
logP: -1.9 (PubChem XLogP3)
Ramp: 5% → 95% B, 10 min
Total analysis time: 23 min

t (min)	%A	%B	flow (mL/min)	Comment
0	95	5	1	start (equilibrium)
2	95	5	1	end of initial hold
12	5	95	1	end of LSS ramp
17	5	95	1	column wash
18	95	5	1	return to init
23	95	5	1	re-equilibration

📚 Scientific references (Chicago Author-Date)

Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/87-69-4

📐 Column dimensions — van Deemter calculator N=12,466

Formula: H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Dimensions	150 × 4.6 mm, 5 µm
Theoretical plates (N)	12,466
N at u_opt	12,500
HETP (current)	12.032 µm
Min. HETP	12 µm
Linear velocity (u)	0.1003 cm/s
u_opt (van Deemter)	0.12 cm/s
Back pressure (ΔP)	42.1 bar
Analysis time (dead volume)	2.49 min

📚 Scientific references (Chicago Author-Date)

Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/87-69-4

🧪 Mobile phase — compatibility matrix MISCIBLE

Component	Name	UV cutoff (nm)	P'	Detectors
Solv.	Acetonitrile (MeCN)	190	5.8	UV, MS, ELSD, RID, FLD
Solv.	Water	190	10.2	UV, MS, ELSD, RID, FLD
Buffer	Phosphate (KH2PO4 / K2HPO4)	195	pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5	MS ✗

Detector: UV — compatible with both solvents.

📚 Scientific references (Chicago Author-Date)

Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

Complete HPLC Method Guide Peer-Reviewed

Molecule-specific scenarios, troubleshooting, and literature references

Molecular Predictor

Predicted parameters for this molecule (CAS 87-69-4) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

-3.55 min

Range: 0.5 – -4.62

confidence: medium

Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min

UV λ_max

210 nm

confidence: medium

No strong chromophore detected → 210 nm uniwersalne

Concentration

0.5 mg/mL

= 3.331 mM

confidence: high

Safe linear range detektora UV (nie przekroczy 1.5 AU)

Buffer pH

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.

1. Mobile Phase Selection Solvents, grades, shopping list

Real Chemist Problem

First method — how do you know where to start?

Widzisz HPLC z 5 tabletkami na ekranie: Method · Sequence · Sample · Diagnosis · Service. Klikasz Method — "No method loaded". Co teraz?

How We Solve This

Exact Solvent List

Name + CAS + Grade + Role in method

Grade Explanations

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

Consumption Calculator

Number of Samples:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Shopping List

One-click add to cart

Interactive Calculator

Number of Samples:

Flow Rate (mL/min):

Runtime (min):

Solvent	Per Sample	Total Needed	Buy (bottles)	Cost
TOTAL COST:	0 PLN

Deep Education

Understanding Mobile Phase Chemistry

Why Acetonitrile vs Methanol?

Property	Acetonitrile (ACN)	Methanol (MeOH)
Viscosity (20°C)	0.37 cP	0.59 cP (+59%)
Back Pressure	~150 bar	~210 bar (+40%)
UV Cutoff	190 nm	205 nm
Elution Strength	Stronger	Weaker
Price (typical)	115 PLN/L	70 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.

Samples per quarter

Chemist hourly rate (PLN)

Column price (PLN)

1. Solwenty — ACN vs MeOH

—

	Nasza (ACN)	Alternatywa (MeOH)
Cena/L	115 PLN	70 PLN
Runtime/sample	23 min	32 min (+40%)
Back pressure	150 bar	210 bar
Solwent/sample	~130 mL	~180 mL
Koszt/sample	~5 PLN	~4.5 PLN
Czas/sample	23 min	32 min
Czas pracy chemika	—	—
Total/quarter	—	—

2. Kolumna — z guard vs bez

—

	Nasza (z guard)	Bez guard
Guard column	200 PLN / 100 inj	—
Main column lifetime	2000 inj	500 inj
Columns / quarter	—	—
Guards / quarter	—	—
Downtime wymiany (h)	—	—
Total/quarter	—	—

3. Method development — SOP vs scratch

—

	Nasza (SOP template)	Custom dev
Initial setup	1 h (use template)	40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)	8 h	24 h
Dokumentacja	2 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/sample	5 min	23 min
Samples/8h shift	—	—
Shifts potrzebnych	—	—
Koszt pracy	—	—
Savings	—	—

Total annual savings: —

Frequently Asked Questions

ACN vs MeOH — which to choose? +

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

Can I use distilled water instead of HPLC grade? +

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

How much buffer to add to 1 L of water for 10 mM NH₄HCO₃? +

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 (2R,3R)-2,3-dihydroxybutanedioic acid (logP=) — ACN czy MeOH? +

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=150.09, CAS 87-69-4) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

2. Gradient Optimization Timeline, slope, retention control

Gradient Problem From The Lab

Stability studies — forced degradation

5 degradation conditions (acidic / alkaline / oxidation / light / temperature). You must separate all degradation products.

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 end	Duration	Slope (Δ%B/min)	Step

Slope & Dwell Volume Test

Flow rate (mL/min)

Gradient time (min)

%B start

%B end

—

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 k_w − 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.

Frequently Asked Questions

Dlaczego linear gradient a nie step? +

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

Source: Snyder Seminar

Jakie Rt przewidywane dla (2R,3R)-2,3-dihydroxybutanedioic acid na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla (2R,3R)-2,3-dihydroxybutanedioic 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

How to set the starting %B in the gradient? +

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

3. Column Selection C18, particle size, dimensions

Column Choice Dilemma

Why am I not seeing any peaks?

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

Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Recommended Columns

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

Waters XBridge C18

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

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

Frequently Asked Questions

Co to guard column i czy warto? +

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

C18 vs C8 — which one when? +

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

Dla MW=150.09 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=150.09 (CAS 87-69-4) use a standard C18 100 Å column.

Source: Phenomenex Guide

4. Detection Settings UV wavelength, bandwidth, response

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

Parameter	Value	Why
Wavelength	210 nm (primary) + 254 nm (aromatic)	Uniwersalne dla COOH/C=O
Bandwidth	4 nm	Balance of sensitivity vs selectivity
Response time	0.5 s	Zgodne z peak width ~5 s
Reference λ	360 nm, bw 100 nm	Kompensacja 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.

5. Method Validation SST, precision, accuracy, robustness

Validation Reality Check

Change control: transfer the method to a new HPLC

The old Agilent 1100 is due for replacement. New Waters Arc. How to run transfer validation without a repeat full validation?

USP <621> + ICH Q2(R1) Criteria

Parameter	Acceptance	Formula
Resolution (Rs)	≥ 2.0	2(t_R2 − t_R1) / (w₁ + w₂)
Tailing factor (Tf)	≤ 1.5	W_0.05 / (2·f)
Plates (N)	≥ 5000	16·(t_R / w)²
RSD (6 injections)	≤ 2.0%	σ / μ × 100%
Linearity (R²)	≥ 0.9990	80–120% 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 (R_s) &geq; 2.0
Tailing factor (T_f) &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

Frequently Asked Questions

Spec limits for (2R,3R)-2,3-dihydroxybutanedioic acid — how to set them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla (2R,3R)-2,3-dihydroxybutanedioic acid (CAS 87-69-4) 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

Co to system suitability test (SST)? +

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

Source: USP Online

What if Rs=1.9 (fail)? +

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

6. Sample Preparation Dilution, filtration, storage

Prep Mistakes That Ruined The Run

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?

Sample Prep Protocol

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

7. Downloads & Resources PDF method, SOP template, validation protocols

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

Forensic Fix — real failure stories Lessons learned

Real chemists' mishaps — what happened, what helped, what to avoid.

Ghost peaks w ostatnim dniu stability

Dr. Tomasz W., PhD pharmaceutical 2024-08-22 Poziom 4/5

What happened:

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.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5

What happened:

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

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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 87-69-4). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.