(2R)-2-chloro-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase编号: 164338
• 分子式: C6H7ClN2O2
• 平均质量: 174.58498
• 单一同位素质量: 174.01960515
• SMILES: [nH]1cc(nc1)C[C@@H](Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](Cc1c[nH]cn1)Cl
• InChI: InChI=1S/C6H7ClN2O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1H2,(H,8,9)(H,10,11)/t5-/m1/s1
• InChIKey: JZLQYMHAXPPICX-RXMQYKEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-chloro-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC传统名: (2R)-2-chloro-3-(1H-imidazol-4-yl)propanoic acid
• 别名: (R)-α-Chloro-1H-imidazole-4-propanoic Acid; (R)-2-Chloro-3-(imidazol-5-yl)propionic Acid; (R)-(+)-2-Chloro-3-[4(5)-imidazolyl]propionic Acid

登记号

• CAS号: 17561-27-2
• PubChem SID: 162258473
• PubChem CID: 29975992

理论计算性质

• Acid pKa: 3.4539375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86225706
• LogD (pH = 7.4): -1.715855
• Log P: -0.8321932
• 摩尔折射率: 38.8868 cm^3
• 极化性: 15.167289 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C366871

A substituted imidazoles as TAFIa inhibitors.

参考文献

• Levine, R.J., et al.: Biochem. Pharmacol., 14, 139 (1965)
• Boffa, M., et al.: J. Biol. Chem., 4, 2127 (1998)