methyl 2-(2-chloroacetamido)-4,5-dimethylthiophene-3-carboxylate

• ChemBase编号: 26869
• 分子式: C10H12ClNO3S
• 平均质量: 261.72518
• 单一同位素质量: 261.02264193
• SMILES: c1(c(c(c(s1)C)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C
• InChI: InChI=1S/C10H12ClNO3S/c1-5-6(2)16-9(12-7(13)4-11)8(5)10(14)15-3/h4H2,1-3H3,(H,12,13)
• InChIKey: NOTNYHFFCYKXLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02342280
• PubChem SID: 160990176
• PubChem CID: 2068114

理论计算性质

• Acid pKa: 10.0449505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5074854
• LogD (pH = 7.4): 3.5065637
• Log P: 3.507497
• 摩尔折射率: 64.0627 cm^3
• 极化性: 23.816217 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 143 - 145°C
• 疏水性(logP): 2.894

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%