ethyl 2-(2-chloroacetamido)-5-methylthiophene-3-carboxylate

• ChemBase编号: 26889
• 分子式: C10H12ClNO3S
• 平均质量: 261.72518
• 单一同位素质量: 261.02264193
• SMILES: c1(c(cc(s1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1cc(sc1NC(=O)CCl)C
• InChI: InChI=1S/C10H12ClNO3S/c1-3-15-10(14)7-4-6(2)16-9(7)12-8(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)
• InChIKey: LICKHIGCRDZQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-5-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-5-methylthiophene-3-carboxylate
• 别名: ethyl 2-(2-chloroacetamido)-5-methylthiophene-3-carboxylate; Ethyl 2-[(chloroacetyl)amino]-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD03423378
• PubChem SID: 160990196
• PubChem CID: 4863747

理论计算性质

• Acid pKa: 10.044071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3508718
• LogD (pH = 7.4): 3.3499482
• Log P: 3.3508837
• 摩尔折射率: 63.7701 cm^3
• 极化性: 23.893993 Å^3
• 极化表面积: 55.4 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

• 熔点: 104 - 106°C
• 疏水性(logP): 2.974

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%