methyl 4-(2-chloroacetyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 250819
• 分子式: C13H16ClNO3
• 平均质量: 269.72404
• 单一同位素质量: 269.08187106
• SMILES: c1(c(c(n(c1C)C1CC1)C)C(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)c1c(C(=O)OC)c(n(c1C)C1CC1)C
• InChI: InChI=1S/C13H16ClNO3/c1-7-11(10(16)6-14)12(13(17)18-3)8(2)15(7)9-4-5-9/h9H,4-6H2,1-3H3
• InChIKey: GESLXRGTYPUURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-chloroacetyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 4-(2-chloroacetyl)-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
• 别名: methyl 4-(chloroacetyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD07687998
• PubChem SID: 164306729
• PubChem CID: 7131541

理论计算性质

• Acid pKa: 14.841037
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2399614
• LogD (pH = 7.4): 2.2399614
• Log P: 2.2399614
• 摩尔折射率: 70.4054 cm^3
• 极化性: 26.341272 Å^3
• 极化表面积: 48.3 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

• 熔点: 75 - 77°C
• 疏水性(logP): 1.819

产品相关信息

• 纯度: 95%