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

• ChemBase编号: 27058
• 分子式: C10H9ClN2O3S
• 平均质量: 272.70806
• 单一同位素质量: 272.00224084
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C#N)C)C(=O)OC
• InChI: InChI=1S/C10H9ClN2O3S/c1-5-6(4-12)9(13-7(14)3-11)17-8(5)10(15)16-2/h3H2,1-2H3,(H,13,14)
• InChIKey: HYXCGWYPQIJAHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-chloroacetamido)-4-cyano-3-methylthiophene-2-carboxylate
• IUPAC传统名: methyl 5-(2-chloroacetamido)-4-cyano-3-methylthiophene-2-carboxylate
• 别名: Methyl 5-[(chloroacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

登记号

• MDL号: MFCD02853859
• PubChem SID: 160990365
• PubChem CID: 3687908

理论计算性质

• Acid pKa: 9.884114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2001548
• LogD (pH = 7.4): 2.1988206
• Log P: 2.200172
• 摩尔折射率: 64.5121 cm^3
• 极化性: 23.95611 Å^3
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false