(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid hydrochloride

• ChemBase编号: 288583
• 分子式: C12H13ClF3NO2
• 平均质量: 295.6853296
• 单一同位素质量: 295.058691
• SMILES: O=C([C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)O.Cl
• Canonical SMILES: OC(=O)[C@H]1CNC[C@@H]1c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H12F3NO2.ClH/c13-12(14,15)8-3-1-7(2-4-8)9-5-16-6-10(9)11(17)18;/h1-4,9-10,16H,5-6H2,(H,17,18);1H/t9-,10+;/m1./s1
• InChIKey: KHEKJMKAVRTDKQ-UXQCFNEQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid hydrochloride
• IUPAC传统名: (3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid hydrochloride
• 别名: trans-4-(4-(Trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid hydrochloride

登记号

• CAS号: 1049978-66-6
• PubChem SID: 180674114
• PubChem CID: 53484891

理论计算性质

• Acid pKa: 3.2386503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.50525147
• LogD (pH = 7.4): -0.50344133
• Log P: -0.50339705
• 摩尔折射率: 58.8606 cm^3
• 极化性: 22.043718 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%