ethyl 4-(chloromethyl)-3-methyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 252600
• 分子式: C12H12ClNO3S
• 平均质量: 285.74658
• 单一同位素质量: 285.02264193
• SMILES: c12c(c(c(s1)C(=O)OCC)C)c(cc(=O)[nH]2)CCl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(CCl)cc(=O)[nH]2
• InChI: InChI=1S/C12H12ClNO3S/c1-3-17-12(16)10-6(2)9-7(5-13)4-8(15)14-11(9)18-10/h4H,3,5H2,1-2H3,(H,14,15)
• InChIKey: NHTHHQGYRVVXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(chloromethyl)-3-methyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: ethyl 4-(chloromethyl)-3-methyl-6-oxo-7H-thieno[2,3-b]pyridine-2-carboxylate
• 别名: ethyl 4-(chloromethyl)-3-methyl-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-2-carboxylate

登记号

• MDL号: MFCD08444425
• PubChem SID: 164308510
• PubChem CID: 16227320

理论计算性质

• Acid pKa: 10.686509
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9229386
• LogD (pH = 7.4): 2.922728
• Log P: 2.9229412
• 摩尔折射率: 72.2518 cm^3
• 极化性: 26.641975 Å^3
• 极化表面积: 55.4 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

• 疏水性(logP): 2.364

产品相关信息

• 纯度: 95%