(1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 282046
• 分子式: C6H8F3NO2
• 平均质量: 183.1284296
• 单一同位素质量: 183.05071316
• SMILES: [C@H]1([C@H]([C@H]1CN)C(=O)O)C(F)(F)F
• Canonical SMILES: NC[C@@H]1[C@@H]([C@H]1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H8F3NO2/c7-6(8,9)4-2(1-10)3(4)5(11)12/h2-4H,1,10H2,(H,11,12)/t2-,3+,4+/m1/s1
• InChIKey: QRMRUBQKONXROC-UZBSEBFBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: (1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
• 别名: (1S,2R,3S)-2-(aminomethyl)-3-(trifluoromethyl)cyclopropane-1-carboxylic acid

登记号

• MDL号: MFCD16990704
• PubChem SID: 180667577
• PubChem CID: 50989618

理论计算性质

• Acid pKa: 3.4929154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3239279
• LogD (pH = 7.4): -2.321082
• Log P: -2.3207612
• 摩尔折射率: 33.5072 cm^3
• 极化性: 12.8274 Å^3
• 极化表面积: 63.32 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

• 疏水性(logP): -2.053

产品相关信息

• 纯度: 95%