(2R)-2-amino-3-sulfopropanoic acid hydrate

• ChemBase编号: 102384
• 分子式: C3H9NO6S
• 平均质量: 187.17166
• 单一同位素质量: 187.01505801
• SMILES: O=C(O)[C@@H](N)CS(=O)(=O)O.O
• Canonical SMILES: OC(=O)[C@H](CS(=O)(=O)O)N.O
• InChI: InChI=1S/C3H7NO5S.H2O/c4-2(3(5)6)1-10(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);1H2/t2-;/m0./s1
• InChIKey: PCPIXZZGBZWHJO-DKWTVANSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-sulfopropanoic acid hydrate
• IUPAC传统名: cysteinesulfonic acid hydrate
• 别名: L-氧化半胱氨酸; L-磺基丙氨酸 一水合物; β-Sulfo-L-alanine; L-2-Amino-3-sulfopropionic acid; L-CYSTEIC ACID MONOHYDRATE; 3-Sulfo-L-alanine Monohydrate; (R)-2-Amino-3-sulfopropionic acid; L-Cysteic acid monohydrate

登记号

• CAS号: 23537-25-9
• EC号: 207-861-3
• MDL号: MFCD00149544
• Beilstein号: 3714036
• PubChem SID: 24858207; 162089938
• PubChem CID: 12308854

理论计算性质

• Acid pKa: -1.7161957
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.462623
• LogD (pH = 7.4): -6.5690074
• Log P: -2.9572992
• 摩尔折射率: 30.435 cm^3
• 极化性: 13.2867 Å^3
• 极化表面积: 117.69 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: 267 °C (dec.)(lit.)
• 比旋光度: [α]20/D +7.5±0.5°, c = 5% in H2O; [α]24/D +8.2°, c = 7.5 in H2O

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (T); 98%
• 线性分子式: HO3SCH2CH(NH2)CO2H·H2O

详细说明

MP Biomedicals - 02101437

Monohydrate
Crystalline

Sigma Aldrich - 30170

Application
Internal standard for amino acid analysis.1
Biochem/physiol Actions
L-cysteic acid is an oxidation product of L-cysteine. L-Cysteic acid, an analogue of cysteine sulfinic acid, may be used in studies of excitatory amino acids in the brain, such as those that bind to cysteine sulfinic acid receptors. L-Cysteic acid is a useful agonist at several rat metabotropic glutamate receptors (mGluRs).

Toronto Research Chemicals - C994500

A major metabolite of non-essential amino acid L-Cysteine.

参考文献

• Parsons, R.B. et al.: Neurotoxicol., 19, 599 (1998)