2,4-dimethyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

• ChemBase编号: 249561
• 分子式: C13H14ClNO7S
• 平均质量: 363.77076
• 单一同位素质量: 363.01795047
• SMILES: c1(c(c(c(s1)C(=O)OC)CC(=O)OC)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)CC(=O)OC)C(=O)OC
• InChI: InChI=1S/C13H14ClNO7S/c1-20-8(17)4-6-9(12(18)21-2)11(15-7(16)5-14)23-10(6)13(19)22-3/h4-5H2,1-3H3,(H,15,16)
• InChIKey: WTBGOLIAWJFKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-dimethyl 5-(2-chloroacetamido)-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• 别名: dimethyl 5-[(chloroacetyl)amino]-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

登记号

• MDL号: MFCD06655905
• PubChem SID: 164305471
• PubChem CID: 4962487

理论计算性质

• Acid pKa: 9.693545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2677472
• LogD (pH = 7.4): 2.26568
• Log P: 2.2677736
• 摩尔折射率: 81.8513 cm^3
• 极化性: 31.263205 Å^3
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 180°C
• 疏水性(logP): 1.723

产品相关信息

• 纯度: 95%