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

• ChemBase编号: 27059
• 分子式: C11H11ClN2O3S
• 平均质量: 286.73464
• 单一同位素质量: 286.0178909
• SMILES: c1(c(c(c(s1)C(=O)OCC)C)C#N)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C#N)NC(=O)CCl
• InChI: InChI=1S/C11H11ClN2O3S/c1-3-17-11(16)9-6(2)7(5-13)10(18-9)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15)
• InChIKey: AOLJKGGEFGBGRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02965815
• PubChem SID: 160990366
• PubChem CID: 1684007

理论计算性质

• Acid pKa: 9.883728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5569627
• LogD (pH = 7.4): 2.5556273
• Log P: 2.55698
• 摩尔折射率: 69.2607 cm^3
• 极化性: 25.76934 Å^3
• 极化表面积: 79.19 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): 2.112

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%