3-[(2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 36163
• 分子式: C13H15NO4
• 平均质量: 249.2625
• 单一同位素质量: 249.10010797
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1c(O)cccc1
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)Nc1ccccc1O
• InChI: InChI=1S/C13H15NO4/c1-13(2)9(10(13)12(17)18)11(16)14-7-5-3-4-6-8(7)15/h3-6,9-10,15H,1-2H3,(H,14,16)(H,17,18)
• InChIKey: DXAGQZHCBYSYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-[(2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-{[(2-Hydroxyphenyl)amino]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027511
• PubChem SID: 160999470
• PubChem CID: 25219896

理论计算性质

• Acid pKa: 4.0204296
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.006903816
• LogD (pH = 7.4): -1.6676502
• Log P: 1.4969978
• 摩尔折射率: 65.5647 cm^3
• 极化性: 24.856829 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false