methyl 4-chloro-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

• ChemBase编号: 7852
• 分子式: C10H5ClF3NO2S
• 平均质量: 295.6654096
• 单一同位素质量: 294.96816175
• SMILES: c1c(nc2c(c1Cl)csc2C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1scc2c1nc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO2S/c1-17-9(16)8-7-4(3-18-8)5(11)2-6(15-7)10(12,13)14/h2-3H,1H3
• InChIKey: SVZOEAIMNWEEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-chloro-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
• IUPAC传统名: methyl 4-chloro-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
• 别名: Methyl 4-chloro-6-(trifluoromethyl)thieno[3,4-b]-pyridine-1-carboxylate; Methyl 4-chloro-6-(trifluoromethyl)thieno[3,4-b]pyridine-1-carboxylate 97%; Methyl 4-chloro-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

登记号

• CAS号: 175203-40-4
• MDL号: MFCD00173840
• PubChem SID: 160971159
• PubChem CID: 2775350

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9150023
• LogD (pH = 7.4): 3.9150023
• Log P: 3.9150023
• 摩尔折射率: 59.301 cm^3
• 极化性: 23.309896 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

理化性质

• 熔点: 103-106°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95+%