2-amino-4-sulfanylbutanoic acid

• ChemBase ID: 127714
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: C(CS)C(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CCS
• InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
• InChIKey: FFFHZYDWPBMWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-sulfanylbutanoic acid
• IUPAC Traditional name: homocysteine
• Synonyms: 2-Amino-4-mercaptobutyric acid; DL-Homocysteine; Homocysteine; 2-AMino-4-Mercaptobutanoic acid; DL-高半胱氨酸

Database IDs

• CAS Number: 454-29-5
• EC Number: 207-222-9
• MDL Number: MFCD00004898
• Beilstein Number: 1721683
• PubChem SID: 24878072; 24895646; 162222032
• PubChem CID: 778
• CHEBI ID: 17230
• CHEMBL: 310604
• Chemspider ID: 757
• KEGG ID: C05330
• Unique Ingredient Identifier: 0LVT1QZ0BA
• Wikipedia Title: Homocysteine

CALCULATED PROPERTIES

• Acid pKa: 2.4585538
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5765834
• LogD (pH = 7.4): -2.580165
• Log P: -2.5764673
• Molar Refractivity: 32.935 cm^3
• Polarizability: 13.237369 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-233 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: MT0175000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥95% (RT); ≥95% (titration); 97%
• Grade: purum
• Linear Formula: HSCH2CH2CH(NH2)COOH

DETAILS

Sigma Aldrich - H4628

Biochem/physiol Actions
Increased plasma homocysteine is a risk factor for coronary heart disease and carcinogenesis; may be a marker for tumor cell growth.
包装
1, 5, 25 g in poly bottle
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H4628.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 53510

Biochem/physiol Actions
Increased plasma homocysteine is a risk factor for coronary heart disease and carcinogenesis; may be a marker for tumor cell growth.