ethyl 2-(2-chloroacetamido)-4-ethyl-5-methylthiophene-3-carboxylate

• ChemBase编号: 27065
• 分子式: C12H16ClNO3S
• 平均质量: 289.77834
• 单一同位素质量: 289.05394206
• SMILES: c1(c(c(c(s1)C)CC)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1CC)C
• InChI: InChI=1S/C12H16ClNO3S/c1-4-8-7(3)18-11(14-9(15)6-13)10(8)12(16)17-5-2/h4-6H2,1-3H3,(H,14,15)
• InChIKey: IFWWAPSENGVWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-4-ethyl-5-methylthiophene-3-carboxylate
• 别名: Ethyl 2-[(chloroacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-4-ethyl-5-methyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD01336543
• PubChem SID: 160990372
• PubChem CID: 2384450

理论计算性质

• Acid pKa: 10.043044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3088617
• LogD (pH = 7.4): 4.307936
• Log P: 4.3088737
• 摩尔折射率: 73.4123 cm^3
• 极化性: 27.455082 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 97 - 99°C
• 疏水性(logP): 3.952

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%