What is L-Aspartic acid?

L-Aspartic acid (CAS 56-84-8) is a chemical compound with the molecular formula C4H7NO4 and a molar mass of 133.10 g/mol. Chemical data from PubChem (National Institutes of Health, USA).

What is the CAS number of L-Aspartic acid?

The CAS number (Chemical Abstracts Service) for L-Aspartic acid is 56-84-8.

What is the chemical formula of L-Aspartic acid?

The molecular formula of L-Aspartic acid is C4H7NO4. IUPAC name: (2S)-2-aminobutanedioic acid.

Where to buy L-Aspartic acid (CAS 56-84-8)?

L-Aspartic acid (CAS 56-84-8) is available at Eapearl Chemical: https://epchems.online/products/l-aspartic-acid/. Current price and availability information can be found on the product page.

L-Aspartic acid

CAS 56-84-8 EC 200-291-6 C4H7NO4 Powder

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REACH 2020/878

v1 · 22.09.2026

Specification

Product Name	L-Aspartic acid
Other Names	L-Aspartic acid
CAS No.	56-84-8
EINECS No.	200-291-6
MF	C4H7NO4
Purity	99%
Appearance	White powder
Density	1.66
Melting point	>300°C (dec.)(lit.)
Boiling point	245.59°C (rough estimate)
Flashing point	100 °C
Molecular Weight	133.1

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

Packaging and shipping

Drum25 kg

IBC Drum1000 kg

ISO tank (20ft)24–26 m³

ISO tank (40ft)48–50 m³

L-Aspartic Acid is a non-essential amino acid widely utilized across food processing, pharmaceutical formulations, and industrial manufacturing. From a procurement standpoint, it is recognized for its stable chemical profile, high purity, and multifunctional application value in large-scale production systems.

L-Aspartic Acid High Purity Amino Acid for Food, Pharma & Industrial Use

Product Description

In the food and beverage industry, L-Aspartic Acid is primarily used as a precursor in the production of high-intensity sweeteners such as aspartame. Its consistent quality directly impacts sweetness profile, stability, and overall product performance in low-calorie and sugar-free formulations.

Within pharmaceutical and nutraceutical applications, L-Aspartic Acid serves as an important intermediate in amino acid infusions and metabolic support products. It is valued for its role in cellular metabolism and its compatibility with various active ingredients, ensuring formulation stability and efficacy.

In industrial applications, L-Aspartic Acid is used in the synthesis of biodegradable polymers, resins, and specialty chemicals. Its environmentally favorable profile supports manufacturers seeking sustainable raw material solutions.

L-Aspartic Acid High Purity Amino Acid for Food, Pharma & Industrial Use

Delivery&Payment method

L-Aspartic Acid High Purity Amino Acid for Food, Pharma & Industrial Use

Frequently asked

In what packaging is L-Aspartic 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 L-Aspartic acid?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99%. Tighter specifications are confirmed against the production batch before shipment.

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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 56-84-8MolGod_PROPHUB_MAIN

📊 Physicochemical properties

Quick Reference

Formula: C₄H₇NO₄

MW: 133.1 g/mol

CAS: 56-84-8

🔬 Advanced Properties

Chemical Identifiers

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

Last updated: unconfirmed

Property	Value	Unit	Conditions	Source
Melting point	270 ^[1]	°C	1 atm	PubChem PUG-View (2026)
Water solubility	5.39 ^[1]	g/L	25°C	PubChem PUG-View (2026)
Density (ρ)	1.7 ^[1]	g/cm³		PubChem PUG-View (2026)
logP (octanol/water)	-2.8 ^[1]	—		PubChem PUG-View (2026)

Chemical Overview: L-Aspartic AcidMolGod_OVERVIEW_1

Molecular formula	C₄H₇NO₄^[1]
Molecular weight	133.1 g/mol^[1]
Melting point	270 °C^[1]
Density	1.7 g/cm³^[1]
LogP (lipophilicity)	-2.8^[1]
IUPAC name	(2S)-2-aminobutanedioic acid^[1]
SMILES	`C([C@@H](C(=O)O)N)C(=O)O`^[1]
InChIKey	`CKLJMWTZIZZHCS-REOHCLBHSA-N`^[1]

Synonyms: L-aspartic acid · aspartic acid · 56-84-8 · (2S)-2-aminobutanedioic acid · Asparagic 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 · Density · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey

SCIENTIFIC RESEARCH

[1]CrossRef2009

Determination of Precipitation Limit of Zn(II) Ion with (2S)-2-Aminobutanedioic Acid

Fatmir Faiku, Haxhere Faiku, Arben Haziri et al.. (2009). "Determination of Precipitation Limit of Zn(II) Ion with (2S)-2-Aminobutanedioic Acid". American Journal of Biochemistry and Biotechnology. ht

[2]CrossRef2002

Incorporation of (2S,3S) and (2S,3R) β-Methyl aspartic acid into RGD-Containing peptides

S Schabbert. (2002). "Incorporation of (2S,3S) and (2S,3R) β-Methyl aspartic acid into RGD-Containing peptides". Bioorganic & Medicinal Chemistry. https://doi.org/10.1016/s0968-0896(02)00206-7

[3]Core1994

Synthesis of (2S)-4,4-difluoroproline, (2S,4R)-4-fluoroproline and their derivatives from (S)-aspartic acid

Fehn, Susanna, Klaus Burger, Rudolph, Martin et al.. (1994). "Synthesis of (2S)-4,4-difluoroproline, (2S,4R)-4-fluoroproline and their derivatives from (S)-aspartic acid". Elsevier. https://doi.org/10

[4]CrossRef1988

Primary deuterium isotope effects for the 3-methylaspartase-catalyzed deamination of (2S)-aspartic acid (2S,3S)-3-methylaspartic acid, and (2S,3S)-3-ethylaspartic acid

Nigel P. Botting, Mark A. Cohen, Mahmoud Akhtar et al.. (1988). "Primary deuterium isotope effects for the 3-methylaspartase-catalyzed deamination of (2S)-aspartic acid (2S,3S)-3-methylaspartic acid,

[5]CrossRef1987

ChemInform Abstract: Synthesis of 2S,3aS,7aS‐ and of 2S,3aR,7aR‐Perhydroindole‐2‐carboxylic Acid Derivatives from L‐Aspartic Acid.

D. H. R. BARTON, J. GUILHEM, Y. HERVE et al.. (1987). "ChemInform Abstract: Synthesis of 2S,3aS,7aS‐ and of 2S,3aR,7aR‐Perhydroindole‐2‐carboxylic Acid Derivatives from L‐Aspartic Acid.". ChemInform.

📚 Scientific references (Chicago Author-Date) 5 refs · 2 baz

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

Sources: db:crossref (4) · db:core (1)

db:crossref Fatmir Faiku, Haxhere Faiku, Arben Haziri et al.. (2009). "Determination of Precipitation Limit of Zn(II) Ion with (2S)-2-Aminobutanedioic Acid". American Journal of Biochemistry and Biotechnology. https://doi.org/10.3844/ajbbsp.2009.184.188 →
db:crossref S Schabbert. (2002). "Incorporation of (2S,3S) and (2S,3R) β-Methyl aspartic acid into RGD-Containing peptides". Bioorganic & Medicinal Chemistry. https://doi.org/10.1016/s0968-0896(02)00206-7 →
db:core Fehn, Susanna, Klaus Burger, Rudolph, Martin et al.. (1994). "Synthesis of (2S)-4,4-difluoroproline, (2S,4R)-4-fluoroproline and their derivatives from (S)-aspartic acid". Elsevier. https://doi.org/10.1016/0022-1139(93)02907-v →
db:crossref Nigel P. Botting, Mark A. Cohen, Mahmoud Akhtar et al.. (1988). "Primary deuterium isotope effects for the 3-methylaspartase-catalyzed deamination of (2S)-aspartic acid (2S,3S)-3-methylaspartic acid, and (2S,3S)-3-ethylaspartic acid". Biochemistry. https://doi.org/10.1021/bi00408a043 →
db:crossref D. H. R. BARTON, J. GUILHEM, Y. HERVE et al.. (1987). "ChemInform Abstract: Synthesis of 2S,3aS,7aS‐ and of 2S,3aR,7aR‐Perhydroindole‐2‐carboxylic Acid Derivatives from L‐Aspartic Acid.". ChemInform. https://doi.org/10.1002/chin.198736176 →

Regulatory status of the substance

No entries for this CAS in the restriction lists checked (SVHC candidate list, REACH Annex XVII; datasets incomplete — this is not a confirmation of compliance). CLP classification and transport status (ADR): see the GHS section and the safety data sheet (SDS).

🧮 Stoichiometry CalculatorMolGod_STOICH_1

🧪 Chemical DataMolGod_CHEMDATA_1

CAS Number: 56-84-8
Molecular formula: C4H7NO4
Molar mass: 133.10 g/mol
IUPAC name (EN): (2S)-2-aminobutanedioic acid
SMILES: C([C@@H](C(=O)O)N)C(=O)O
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-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: 1.68

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

🔍 External identifiersMolGod_EXTID_1

14 of 16 ID systems88%

Database	Identifier	Actions
CAS Registry Number	56-84-8	Open →
PubChem CID	5960^[1]	Open →
InChIKey	CKLJMWTZIZZHCS-REOHCLBHSA-N^[1]	Open →
InChI	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H…^[1]
SMILES	C([C@@H](C(=O)O)N)C(=O)O^[1]
EC Number	200-291-6^[2]	Open →
ChEMBL	CHEMBL274323^[3]	Open →
DrugBank	DB00128	Open →
KEGG Compound	D00013	Open →
HMDB	HMDB0000191	Open →
ChemSpider	5745^[4]	Open →
UNII (FDA)	30KYC7MIAI	Open →
NSC Number (NCI)	3973	Open →
WikiData QID	Q178450	Open →

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

📚 Scientific references (Chicago Author-Date) (4 sources)

PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · InChI · SMILES
ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ dotyczy: ChEMBL
ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider

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. "Surface Structure-Sensitive Enantioselectivity: Aspartic Acid Reaction Kinetics on All Surfaces Vicinal to Cu(111).". https://doi.org/10.1021/acs.jpcc.1c01824.s001. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Aspartic Acid.". https://doi.org/10.31003/uspnf_m6198_04_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Novel DNA-Binding Activity Exhibited by Poly(aspartic acid) Hydrolase1 Inhibits Poly(aspartic acid) Hydrolase Activity.". https://doi.org/10.1021/acs.biochem.4c00127.s001. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Aspartic Acid.". https://doi.org/10.31003/uspnf_m6198_05_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "l-Aspartic Acid.". https://doi.org/10.31003/uspnf_r1291_01_01. link [accessed: 2026-09-23] CC0 (metadata)

📡 Spectroscopy — CAS 56-84-8MolGod_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)

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📚 NIST Chemistry WebBook, SRD 69

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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📚 NIST Chemistry WebBook, SRD 69

¹H NMR NMR (¹H, ¹³C) — NMRShiftDB

CC-BY-SA 4.0

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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

CC-BY 4.0

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📚 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:

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📚 WHO INN Programme

DOAJ DOAJ — Directory of Open Access Journals

OA journal index (mixed)

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📚 DOAJ — doaj.org

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

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Structural propertiesMolGod_STRUCT3D_1

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❓ Frequently asked questions (3)MolGod_FAQ_1

What is 56-84-8?

56-84-8 (CAS 56-84-8) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).

Helpful?

What is the CAS number of 56-84-8?

The CAS number for 56-84-8 is 56-84-8. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.

Helpful?

How should 56-84-8 be stored?

56-84-8 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: 5960

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Enter the L-Aspartic Acid concentration in any unit — the rest will be calculated automatically.

MW: 133.10 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

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🛡️ Safety — CAS 56-84-8MolGod_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.

No harmonised GHS classification for this substance — see the supplier's current safety data sheet (SDS).

☢️ Toxicological data (IARC + EPA CTX)

🧬 IARC Carcinogen Classification

IARC classification:

No individual IARC entry for this CAS No separate IARC monograph in the checked lists — this is NOT confirmation of a lack of carcinogenicity. Check the CLP/GHS classification (CMR / GHS section).

🔬 Occupational exposure limits (PubChem × NIOSH/OSHA)

📚 Sources: IARC Monographs (WHO) · PubChem Compound (CID 5960)
Last verified: unconfirmed

📚 Sources · Bibliography (Chicago Notes-Bibliography)

Fatmir Faiku, Haxhere Faiku, Arben Haziri et al.. (2009). "Determination of Precipitation Limit of Zn(II) Ion with (2S)-2-Aminobutanedioic Acid". American Journal of Biochemistry and Biotechnology. https://doi.org/10.3844/ajbbsp.2009.184.188 [DOI]
S Schabbert. (2002). "Incorporation of (2S,3S) and (2S,3R) β-Methyl aspartic acid into RGD-Containing peptides". Bioorganic & Medicinal Chemistry. https://doi.org/10.1016/s0968-0896(02)00206-7 [DOI]
Fehn, Susanna, Klaus Burger, Rudolph, Martin et al.. (1994). "Synthesis of (2S)-4,4-difluoroproline, (2S,4R)-4-fluoroproline and their derivatives from (S)-aspartic acid". Elsevier. https://doi.org/10.1016/0022-1139(93)02907-v [DOI]
Nigel P. Botting, Mark A. Cohen, Mahmoud Akhtar et al.. (1988). "Primary deuterium isotope effects for the 3-methylaspartase-catalyzed deamination of (2S)-aspartic acid (2S,3S)-3-methylaspartic acid, and (2S,3S)-3-ethylaspartic acid". Biochemistry. https://doi.org/10.1021/bi00408a043 [DOI]
D. H. R. BARTON, J. GUILHEM, Y. HERVE et al.. (1987). "ChemInform Abstract: Synthesis of 2S,3aS,7aS‐ and of 2S,3aR,7aR‐Perhydroindole‐2‐carboxylic Acid Derivatives from L‐Aspartic Acid.". ChemInform. https://doi.org/10.1002/chin.198736176 [DOI]
International Agency for Research on Cancer (IARC). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans." Lyon: IARC. 🔗
U.S. EPA. 2024. "ECOTOX Knowledgebase." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2024. "Chemical Safety Assessment." European Chemicals Agency. 🔗
U.S. National Toxicology Program. 2024. Report on Carcinogens. 15th ed. Research Triangle Park, NC: National Institute of Environmental Health Sciences. 🔗
GESTIS. 2024. "GESTIS Substance Database." Institute for Occupational Safety and Health of the German Social Accident Insurance (DGUV). 🔗
U.S. EPA. 2024. "CompTox Chemicals Dashboard." Washington, DC: U.S. Environmental Protection Agency. 🔗
ECHA. 2023. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP), Annex VI — Harmonised Classification." European Chemicals Agency. 🔗
Leist, Marcel, et al. 2014. "Consensus Report on the Future of Animal-Free Systemic Toxicity Testing." ALTEX 31 (3): 341–356. [DOI]
Hartung, Thomas. 2009. "Toxicology for the Twenty-First Century." Nature 460 (7252): 208–212. [DOI]
Lenga, Robert E., ed. 2008. The Sigma-Aldrich Library of Chemical Safety Data. 2nd ed. Milwaukee: Sigma-Aldrich.

📋 Regulatory compliance checklist 0 required 7 items

ℹ️ Regulatory obligations checklist for CAS 56-84-8. 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 fulfilled

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) to be verified

How to comply: Brak potwierdzonej klasyfikacji dla tej substancji — obowiązku etykiety CLP NIE MOŻNA ORZEC. Nie zakładaj ani obowiązku, ani jego braku: zweryfikuj samoklasyfikację dostawcy oraz wpis w CLP zał. VI przed wprowadzeniem do obrotu.

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: 56-84-8 · 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)

Pharmacological Status

Badania kliniczne Faza 3

Phase I

Phase II

Phase III

Approved

Phase III — large-scale multicenter comparative trials in a broad population.

ChEMBL CHEMBL274323 ↗

Extended Bibliography (5)

★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Surface Structure-Sensitive Enantioselectivity: Aspartic Acid Reaction Kinetics on All Surfaces Vicinal to Cu(111).". https://doi.org/10.1021/acs.jpcc.1c01824.s001. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Aspartic Acid.". https://doi.org/10.31003/uspnf_m6198_04_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Novel DNA-Binding Activity Exhibited by Poly(aspartic acid) Hydrolase1 Inhibits Poly(aspartic acid) Hydrolase Activity.". https://doi.org/10.1021/acs.biochem.4c00127.s001. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Aspartic Acid.". https://doi.org/10.31003/uspnf_m6198_05_01. link [accessed: 2026-09-23] CC0 (metadata)
★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "l-Aspartic Acid.". https://doi.org/10.31003/uspnf_r1291_01_01. link [accessed: 2026-09-23] CC0 (metadata)

📅 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-Aspartic Acid

Formula

C4H7NO4

logP (XLogP3)

-2.80

Mass (g/mol)

133.10

Polarity

Hydrophilic (polar)

⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Solvent	Compat.	Ra	Visual	GC-MS	HPLC	Applications	References
Water (H₂O)	5.4 g/L (pomiar)	—		✗ Nie	A (aqueous) (RP)	buffercell cultureanalyticalextraction (hydrophilic)	Hansen (2007) ↗NIST ↗CRC ↗IAPWS ↗Reichardt 2011 ↗GESTIS ↗
Ethanol (EtOH)	—	—	brak podstawy	✗ Nie	A/B modifier (RP/NP)	extractionspectroscopy (UV-Vis)synthesisHPLC modifier	Hansen (2007) ↗NIST ↗CRC ↗Snyder & Kirkland ↗Smallwood ↗GESTIS ↗
Methanol (MeOH)	—	—	brak podstawy	✗ Nie	A/B (RP) (RP)	HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm	Snyder & Kirkland ↗NIST ↗CRC ↗Snyder & Kirkland ↗GESTIS ↗
Acetone	—	—	brak podstawy	✗ Nie	B modifier (NP)	GC headspacecrystallisationdegreasingsynthesis	Reichardt (2011) ↗NIST ↗CRC ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
Acetonitrile (ACN)	—	—	brak podstawy	✗ 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	—	—	brak podstawy	✗ Nie	N/A (N/A)	NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis	Wypych, G. ↗NIST ↗Wypych 2019 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
THF	—	—	brak podstawy	✗ Nie	B (NP) (NP)	GPC/SEC (polymer analysis)Grignard synthesisorganometallics	Armarego (2009) ↗NIST ↗Armarego 2009 ↗Hansen 2007 ↗Smallwood ↗GESTIS ↗
DCM (CH₂Cl₂)	—	—	brak podstawy	✓ Tak	B (NP) (NP)	extractionNP-HPLCGC-MScrystallisation (anti-solvent)	NIST WebBook ↗NIST ↗IARC 71 ↗Hansen 2007 ↗Reichardt 2011 ↗GESTIS ↗
Chloroform (CHCl₃)	—	—	brak podstawy	✓ 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	—	—	brak podstawy	✓ Tak	A (NP) (NP)	NP-HPLCoil extraction (lipids)GC-MSTLC (NP)	Dass, C. (2011) ↗NIST ↗ATSDR n-Hexane ↗Hansen 2007 ↗Snyder & Kirkland ↗GESTIS ↗
Toluene	—	—	brak podstawy	✓ 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 56-84-8 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.

⚗️ Check reaction compatibility MolGod_RXNCOMP_1

Check whether L-Aspartic 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=133, LogP=-2.8)✗ REOS (MW=133)✗ Lead-like Ro3 (HBA=5)

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)	1.99 (curated)
hERG (cardiotox.)	✓ no
P-gp substrate	—
Ames mutagenicity	✓ no
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.
Fatmir Faiku, Haxhere Faiku, Arben Haziri et al.. (2009). "Determination of Precipitation Limit of Zn(II) Ion with (2S)-2-Aminobutanedioic Acid". American Journal of Biochemistry and Biotechnology. https://doi.org/10.3844/ajbbsp.2009.184.188
S Schabbert. (2002). "Incorporation of (2S,3S) and (2S,3R) β-Methyl aspartic acid into RGD-Containing peptides". Bioorganic & Medicinal Chemistry. https://doi.org/10.1016/s0968-0896(02)00206-7
Fehn, Susanna, Klaus Burger, Rudolph, Martin et al.. (1994). "Synthesis of (2S)-4,4-difluoroproline, (2S,4R)-4-fluoroproline and their derivatives from (S)-aspartic acid". Elsevier. https://doi.org/10.1016/0022-1139(93)02907-v
Nigel P. Botting, Mark A. Cohen, Mahmoud Akhtar et al.. (1988). "Primary deuterium isotope effects for the 3-methylaspartase-catalyzed deamination of (2S)-aspartic acid (2S,3S)-3-methylaspartic acid, and (2S,3S)-3-ethylaspartic acid". Biochemistry. https://doi.org/10.1021/bi00408a043
D. H. R. BARTON, J. GUILHEM, Y. HERVE et al.. (1987). "ChemInform Abstract: Synthesis of 2S,3aS,7aS‐ and of 2S,3aR,7aR‐Perhydroindole‐2‐carboxylic Acid Derivatives from L‐Aspartic Acid.". ChemInform. https://doi.org/10.1002/chin.198736176
Nigel P. Botting, Mark A. Cohen, Mahmoud Akhtar et al. 1988. "Primary deuterium isotope effects for the 3-methylaspartase-catalyzed deamination of (2S)-aspartic acid (2S,3S)-3-methylaspartic acid, and (2S,3S)-3-ethylaspartic acid." Biochemistry. DOI: 10.1021/bi00408a043. [DOI ↗]
S Schabbert. 2002. "Incorporation of (2S,3S) and (2S,3R) β-Methyl aspartic acid into RGD-Containing peptides." Bioorganic & Medicinal Chemistry. DOI: 10.1016/s0968-0896(02)00206-7. [DOI ↗]
Senda, M.; Senda, T.; Kidokoro, S. 2001. "Thermolysin complexed with Z-L-Aspartic Acid (benzyloxycarbonyl-L-Aspartic Acid)." Worldwide Protein Data Bank. DOI: 10.2210/pdb1kkk/pdb. [DOI ↗]
"Aspartic Acid." DOI: 10.31003/uspnf_m6198_04_01. [DOI ↗]
"Novel DNA-Binding Activity Exhibited by Poly(aspartic acid) Hydrolase1 Inhibits Poly(aspartic acid) Hydrolase Activity." DOI: 10.1021/acs.biochem.4c00127.s001. [DOI ↗]
"Aspartic Acid." DOI: 10.31003/uspnf_m6198_05_01. [DOI ↗]
"l-Aspartic Acid." DOI: 10.31003/uspnf_r1291_01_01. [DOI ↗]
"l-Aspartic Acid." DOI: 10.31003/fcc_f100901_03_01. [DOI ↗]
"dl-Aspartic Acid." DOI: 10.31003/fcc_f100900_03_01. [DOI ↗]
"Homoserine as an Aspartic Acid Precursor for Synthesis of Proteoglycan Glycopeptide Containing Aspartic Acid and a Sulfated Glycan Chain." DOI: 10.1021/acs.joc.6b02441.s001. [DOI ↗]
Anonymous. "Surface Structure-Sensitive Enantioselectivity: Aspartic Acid Reaction Kinetics on All Surfaces Vicinal to Cu(111).". https://doi.org/10.1021/acs.jpcc.1c01824.s001. [DOI ↗]
Anonymous. "Aspartic Acid.". https://doi.org/10.31003/uspnf_m6198_04_01. [DOI ↗]
Anonymous. "Novel DNA-Binding Activity Exhibited by Poly(aspartic acid) Hydrolase1 Inhibits Poly(aspartic acid) Hydrolase Activity.". https://doi.org/10.1021/acs.biochem.4c00127.s001. [DOI ↗]
Anonymous. "Aspartic Acid.". https://doi.org/10.31003/uspnf_m6198_05_01. [DOI ↗]
Anonymous. "l-Aspartic Acid.". https://doi.org/10.31003/uspnf_r1291_01_01. [DOI ↗]
Fehn, Susanna, Klaus Burger, Rudolph, Martin et al. 1994. "Synthesis of (2S)-4,4-difluoroproline, (2S,4R)-4-fluoroproline and their derivatives from (S)-aspartic acid." Elsevier. DOI: 10.1016/0022-1139(93)02907-v. [DOI ↗]
D. H. R. BARTON, J. GUILHEM, Y. HERVE et al. 1987. "ChemInform Abstract: Synthesis of 2S,3aS,7aS‐ and of 2S,3aR,7aR‐Perhydroindole‐2‐carboxylic Acid Derivatives from L‐Aspartic Acid." ChemInform. DOI: 10.1002/chin.198736176. [DOI ↗]
Fatmir Faiku, Haxhere Faiku, Arben Haziri et al. 2009. "Determination of Precipitation Limit of Zn(II) Ion with (2S)-2-Aminobutanedioic Acid." American Journal of Biochemistry and Biotechnology. DOI: 10.3844/ajbbsp.2009.184.188. [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.2007.11-comp17. (Metadata fetch failed.) ↗
PubMed PMID nchembio816-comp6. (Metadata fetch failed.) ↗
PubMed PMID nchembio.186-comp25. (Metadata fetch failed.) ↗
PubMed PMID nchem.1108-comp3d. (Metadata fetch failed.) ↗
PubMed PMID NATSYNTH-22030544-comp55. (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 ↗]
Willem Lodewijk Sederel. 1977. "The potential of copoly (α-amino acids) based on L-aspartic acid and its esters as biomaterials." Sederel. ↗
Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
2020. "Substituted imidazo[1,2-B]pyridazines as protein kinase inhibitors." [ChEMBL bioactivity primary lit]
2019. "Substituted imidazo[1,2-B]pyridazines as protein kinase inhibitors." [ChEMBL bioactivity primary lit]
2018. "Substituted imidazo[1,2-B]pyridazines as protein kinase inhibitors." [ChEMBL bioactivity primary lit]
2016. "Substituted imidazo[1,2-b]pyridazines as protein kinase inhibitors." [ChEMBL bioactivity primary lit]
Bongioanni, Agustina, Mezzano, Belén A., Longhi, Marcela Raquel, Garnero, Claudia. 2024. "A Strategy for Enhancing Albendazole Desmotropes Bioavailability: Multicomponent Systems of Maltodextrin and Aspartic Acid.". https://doi.org/10.2139/ssrn.4831455. [DOI ↗]
Campistron, G., Guiraud, R., Cros, J., Pontagnier, H.. 1983. "Pharmacokinetics of arginine and aspartic acid administered simultaneously in the rat — III: Changes in the levels of amino acids in the plasma, liver and brain after simultaneous administration of arginine and aspartic acid." European Journal of Drug Metabolism and Pharmacokinetics 8 (3): 281-286. https://doi.org/10.1007/bf03188758. [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. ↗

🧪 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 56-84-8MolGod_LITHUB_MAIN

⭐ Key findings (scientific literature) 3 publications

🏆 CAS 56-84-8 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.

#1

Synthesis of (2S)-4,4-difluoroproline, (2S,4R)-4-fluoroproline and their derivatives from (S)-aspartic acid

Fehn, Susanna, Klaus Burger, Rudolph, Martin et al. (1994) · Elsevier

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

SCORE 5.13 Mechanism Citations: 14 DOI ↗
#2

Determination of Precipitation Limit of Zn(II) Ion with (2S)-2-Aminobutanedioic Acid

Fatmir Faiku, Haxhere Faiku, Arben Haziri et al. (2009) · American Journal of Biochemistry and Biotechnology

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

SCORE 0.8 Analytics DOI ↗
#3

ChemInform Abstract: Synthesis of 2S,3aS,7aS‐ and of 2S,3aR,7aR‐Perhydroindole‐2‐carboxylic Acid Derivatives from L‐Aspartic Acid.

D. H. R. BARTON, J. GUILHEM, Y. HERVE et al. (1987) · ChemInform

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

SCORE 0.8 Mechanism DOI ↗

Tag	TF	DF	IDF	Score
synthesis -difluoroproline	2	1	1.693	4.741
-difluoroproline -fluoroproline	2	1	1.693	4.741
-fluoroproline derivatives	2	1	1.693	4.741
derivatives -aspartic	2	1	1.693	4.741
aspartic	2	1	1.693	3.386
determination precipitation	1	1	1.693	2.37
precipitation limit	1	1	1.693	2.37
limit -aminobutanedioic	1	1	1.693	2.37
-aspartic burger	1	1	1.693	2.37
burger rudolph	1	1	1.693	2.37

🔬 HPLC — methods & parameters — CAS 56-84-8MolGod_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: -2.8 (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/56-84-8

📐 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/56-84-8

🧪 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

The predicted parameters for this molecule (CAS 56-84-8) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time

-5.8 min

Range: 0.5 – -7.54

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

= 3.757 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

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

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

Dla (2S)-2-aminobutanedioic 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=133.10, CAS 56-84-8) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

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

2. Gradient Optimization Timeline, slope, retention control

Gradient Problem From The Lab

MS/MS for trace impurities

You need an LOQ of 0.01%. UV cannot manage it. Triple quad — which MRM transitions to choose without an impurity standard?

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

Jakie Rt przewidywane dla (2S)-2-aminobutanedioic acid na kolumnie C18 150mm? +

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla (2S)-2-aminobutanedioic 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

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

3. Column Selection C18, particle size, dimensions

Column Choice Dilemma

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

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

Dla MW=133.10 — jaka porozumienie kolumny (pore size)? +

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=133.10 (CAS 56-84-8) use a standard C18 100 Å column.

Source: Phenomenex Guide

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

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

4. Detection Settings UV wavelength, bandwidth, response

Detection Gotcha

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.

Lesson learned (Anna K., studentka 2. rok, PW, 2024-11-15):
ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

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

Lifetime management w GMP lab

Column after 1200 injections — peak shape degrades. When to replace it? How to document „column worthiness"?

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 (2S)-2-aminobutanedioic acid — how to set them? +

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla (2S)-2-aminobutanedioic acid (CAS 56-84-8) 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

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?

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.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5

What happened:

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

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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 56-84-8). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.