(2S)-2-amino-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid

• ChemBase编号: 809577
• 分子式: C12H11F6NO2
• 平均质量: 315.2116592
• 单一同位素质量: 315.06939792
• SMILES: C(=O)([C@H](CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H11F6NO2/c13-11(14,15)7-3-6(1-2-9(19)10(20)21)4-8(5-7)12(16,17)18/h3-5,9H,1-2,19H2,(H,20,21)/t9-/m0/s1
• InChIKey: WZERLASGMBWQOZ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
• IUPAC传统名: (2S)-2-amino-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
• 别名: (S)-2-AMINO-4-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID

理论计算性质

• Acid pKa: 1.2637105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0152768
• LogD (pH = 7.4): 1.0122104
• Log P: 1.0152587
• 摩尔折射率: 61.6647 cm^3
• 极化性: 22.504152 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%