2-amino-4-sulfanylbutanoic acid

• ChemBase编号: 127714
• 分子式: C4H9NO2S
• 平均质量: 135.18476
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-amino-4-sulfanylbutanoic acid
• IUPAC传统名: homocysteine
• 别名: DL-高半胱氨酸; 2-Amino-4-mercaptobutyric acid; DL-Homocysteine; Homocysteine; 2-AMino-4-Mercaptobutanoic acid

登记号

• CAS号: 454-29-5
• EC号: 207-222-9
• MDL号: MFCD00004898
• Beilstein号: 1721683
• PubChem SID: 24895646; 24878072; 162222032
• PubChem CID: 778
• CHEBI ID: 17230
• CHEMBL: 310604
• Chemspider ID: 757
• KEGG ID: C05330
• 美国药典/FDA物质标识码: 0LVT1QZ0BA
• 维基百科标题: Homocysteine

理论计算性质

• Acid pKa: 2.4585538
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5765834
• LogD (pH = 7.4): -2.580165
• Log P: -2.5764673
• 摩尔折射率: 32.935 cm^3
• 极化性: 13.237369 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 232-233 °C(lit.)
• 闪点: >113 °C; >235.4 °F

安全信息

• RTECS编号: MT0175000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥95% (RT); ≥95% (titration); 97%
• 级别: purum
• 线性分子式: HSCH2CH2CH(NH2)COOH

详细说明

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.