3-{bis[2-carboxy(2H4)ethyl]phosphanyl}(2H4)propanoic acid hydrochloride

• ChemBase编号: 178100
• 分子式: C9H16ClO6P
• 平均质量: 286.646501
• 单一同位素质量: 286.03730254
• SMILES: P(CCC(=O)O)(CCC(=O)O)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCP(CCC(=O)O)CCC(=O)O.Cl
• InChI: InChI=1S/C9H15O6P.ClH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);1H
• InChIKey: PBVAJRFEEOIAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{bis[2-carboxy(^2H₄)ethyl]phosphanyl}(^2H₄)propanoic acid hydrochloride
• IUPAC传统名: 3-{bis[2-carboxy(^2H₄)ethyl]phosphanyl}(^2H₄)propanoic acid hydrochloride
• 别名: 3,3',3''-Phosphinidynetrispropanoic Acid-d12; Tris(2-carboxyethyl)phosphine-d12 Hydrochloride; Tris(carboxyethyl)phosphine-d12 Hydrochloride; TCEP-d12 Hydrochloride

登记号

• PubChem SID: 164234010
• PubChem CID: 46782980

理论计算性质

• Acid pKa: 3.2212362
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.017164
• LogD (pH = 7.4): -10.102781
• Log P: -1.2397103
• 摩尔折射率: 59.157 cm^3
• 极化性: 21.855902 Å^3
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: 168-171°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T012502

Biochemical tool for selective reduction of disulfide bridges at low pH; reductant for redox assay.

参考文献

• Neuburger, M., et al.: Eur. J. Biochem., 267, 2882 (2000)
• Krijt, J., et al.: Clin. Chem., 47, 1821 (2000)
• Yen, T.-Y., et al.: J. Mass Spectrom., 37, 15 (2000)