1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 308462
• 分子式: C8H10N2O2
• 平均质量: 166.1772
• 单一同位素质量: 166.07422757
• SMILES: C1(C(=O)O)(CC1)Cn1cncc1
• Canonical SMILES: OC(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C8H10N2O2/c11-7(12)8(1-2-8)5-10-4-3-9-6-10/h3-4,6H,1-2,5H2,(H,11,12)
• InChIKey: HPXJEMDSJYIVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-(imidazol-1-ylmethyl)cyclopropane-1-carboxylic acid
• 别名: 1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxylic acid

登记号

• CAS号: 1177274-20-2
• MDL号: MFCD11053977

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3992332
• LogD (pH = 7.4): -1.0897707
• Log P: -0.3675113
• 摩尔折射率: 41.9668 cm^3
• 极化性: 16.186485 Å^3
• 极化表面积: 55.12 Å^2