methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 39654
• 分子式: C12H11Cl2F3N2O2
• 平均质量: 343.1291496
• 单一同位素质量: 342.01496762
• SMILES: N1(c2ncc(cc2Cl)C(F)(F)F)C(C(=O)OC)CC(C1)Cl
• Canonical SMILES: COC(=O)C1CC(CN1c1ncc(cc1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C12H11Cl2F3N2O2/c1-21-11(20)9-3-7(13)5-19(9)10-8(14)2-6(4-18-10)12(15,16)17/h2,4,7,9H,3,5H2,1H3
• InChIKey: PPEKBMWOZHUDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate
• 别名: Methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-pyrrolidinecarboxylate; Methyl 4-chloro-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxylate 97%

登记号

• MDL号: MFCD00664157
• PubChem SID: 161002961
• PubChem CID: 2775333

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3884878
• LogD (pH = 7.4): 3.3884933
• Log P: 3.3884933
• 摩尔折射率: 71.9306 cm^3
• 极化性: 26.892826 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84 - 87 °C; 84-87°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%