methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

• ChemBase编号: 95763
• 分子式: C10H5ClF3NO2S
• 平均质量: 295.6654096
• 单一同位素质量: 294.96816175
• SMILES: s1cc(c2c1c(cc(n2)Cl)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1csc2c1nc(Cl)cc2C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO2S/c1-17-9(16)4-3-18-8-5(10(12,13)14)2-6(11)15-7(4)8/h2-3H,1H3
• InChIKey: GVXHSMAJJFVLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
• 别名: Methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

登记号

• CAS号: 648859-81-8
• MDL号: MFCD01312365
• PubChem SID: 162082412
• PubChem CID: 2780353

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7229958
• LogD (pH = 7.4): 3.7229958
• Log P: 3.7229958
• 摩尔折射率: 60.7343 cm^3
• 极化性: 23.3491 Å^3
• 极化表面积: 39.19 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: 97%