(2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid hydrate

• ChemBase编号: 171550
• 分子式: C6H10N2O4
• 平均质量: 174.1546
• 单一同位素质量: 174.06405681
• SMILES: c1ncc([nH]1)C[C@H](O)C(=O)O.O
• Canonical SMILES: O[C@H](C(=O)O)Cc1cnc[nH]1.O
• InChI: InChI=1S/C6H8N2O3.H2O/c9-5(6(10)11)1-4-2-7-3-8-4;/h2-3,5,9H,1H2,(H,7,8)(H,10,11);1H2/t5-;/m0./s1
• InChIKey: LJUYTQBGWOQLKC-JEDNCBNOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid hydrate
• IUPAC传统名: (S)-3-(imidazol-5-yl)lactate hydrate
• 别名: Imidazole-4-lactic Acid Monohydrate; (S)-2-hydroxy-3-(1(3)H-imidazol-4-yl)propionic Acid Monohydrate; (αS)-α-Hydroxy-1H-imidazole-4-propanoic Acid Monohydrate; L-β-Imidazole Lactic Acid Monohydrate

登记号

• CAS号: 220919-94-8
• PubChem SID: 164227460
• PubChem CID: 46781944

理论计算性质

• Acid pKa: 3.3940573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0829282
• LogD (pH = 7.4): -2.8017657
• Log P: -2.061685
• 摩尔折射率: 36.4015 cm^3
• 极化性: 13.939238 Å^3
• 极化表面积: 86.21 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

• 溶解度: Warm Water
• 外观: White Solid
• 熔点: 195-198°C

安全信息

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

详细说明

Toronto Research Chemicals - I355000

An intermediate in the synthesis of imidazole alkaloids (+)-pilocarpine and (+)-isopilocarpine.

参考文献

• Coote, J., et al.: Biochem. J., 111, 237 (1969)
• Kelley, J., et al.: J. Med. Chem., 20, 506 (1969)
• Tansini, C., et al.: Int. J. Dev. Neurosci., 22, 67 (1969)