ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride

• ChemBase编号: 229398
• 分子式: C16H24Cl2N2O3S
• 平均质量: 395.34436
• 单一同位素质量: 394.088469
• SMILES: c1(c(sc2c1CC(NC2(C)C)(C)C)NC(=O)CCl)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CC(C)(C)NC2(C)C.Cl
• InChI: InChI=1S/C16H23ClN2O3S.ClH/c1-6-22-14(21)11-9-7-15(2,3)19-16(4,5)12(9)23-13(11)18-10(20)8-17;/h19H,6-8H2,1-5H3,(H,18,20);1H
• InChIKey: PFRNFHCOCDCPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,6H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• 别名: ethyl 2-[(chloroacetyl)amino]-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride

登记号

• MDL号: MFCD08447213
• PubChem SID: 164285308
• PubChem CID: 20847878

理论计算性质

• Acid pKa: 9.920319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1972739
• LogD (pH = 7.4): 2.919368
• Log P: 3.710456
• 摩尔折射率: 93.1695 cm^3
• 极化性: 35.65338 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.004

产品相关信息

• 纯度: 95%
• 成盐信息: HCl