(2S)-3-amino-2-{[4-(trifluoromethyl)phenyl]methyl}propanoic acid

• ChemBase编号: 809945
• 分子式: C11H12F3NO2
• 平均质量: 247.2136896
• 单一同位素质量: 247.08201329
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)C(F)(F)F)CN)O
• Canonical SMILES: NC[C@@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-7(2-4-9)5-8(6-15)10(16)17/h1-4,8H,5-6,15H2,(H,16,17)/t8-/m0/s1
• InChIKey: KBLVKDPSCFLUFK-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-amino-2-{[4-(trifluoromethyl)phenyl]methyl}propanoic acid
• IUPAC传统名: (2S)-3-amino-2-{[4-(trifluoromethyl)phenyl]methyl}propanoic acid
• 别名: (S)-2-AMINOMETHYL-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.548822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17781791
• LogD (pH = 7.4): -0.17457013
• Log P: -0.17421386
• 摩尔折射率: 55.947 cm^3
• 极化性: 20.932173 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%