2,4-dimethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate

• ChemBase编号: 26882
• 分子式: C11H12ClNO5S
• 平均质量: 305.73468
• 单一同位素质量: 305.01247117
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C11H12ClNO5S/c1-5-7(10(15)17-2)9(13-6(14)4-12)19-8(5)11(16)18-3/h4H2,1-3H3,(H,13,14)
• InChIKey: KCXXOKQRUUODQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-dimethyl 5-(2-chloroacetamido)-3-methylthiophene-2,4-dicarboxylate
• 别名: Dimethyl 5-[(chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate; 5-(2-Chloro-acetylamino)-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester

登记号

• MDL号: MFCD00610982
• PubChem SID: 160990189
• PubChem CID: 1536901

理论计算性质

• Acid pKa: 9.703571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.997527
• LogD (pH = 7.4): 2.9955068
• Log P: 2.9975526
• 摩尔折射率: 70.8158 cm^3
• 极化性: 26.627544 Å^3
• 极化表面积: 81.7 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

• 疏水性(logP): 2.544

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%