1-amino-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 277699
• 分子式: C8H12F3NO3
• 平均质量: 227.1809896
• 单一同位素质量: 227.07692791
• SMILES: C(C1(CCC(C(=O)O)(CC1)N)O)(F)(F)F
• Canonical SMILES: OC(=O)C1(N)CCC(CC1)(O)C(F)(F)F
• InChI: InChI=1S/C8H12F3NO3/c9-8(10,11)7(15)3-1-6(12,2-4-7)5(13)14/h15H,1-4,12H2,(H,13,14)
• InChIKey: WMLNROFNNLPEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 1-amino-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
• 别名: 1-amino-4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

登记号

• MDL号: MFCD19686503
• PubChem SID: 164333609
• PubChem CID: 54594718

理论计算性质

• Acid pKa: 1.8836799
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8904586
• LogD (pH = 7.4): -1.8935099
• Log P: -1.8904858
• 摩尔折射率: 44.0666 cm^3
• 极化性: 17.094873 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -3.089

产品相关信息

• 纯度: 95%