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

• ChemBase编号: 250890
• 分子式: C13H18ClNO3
• 平均质量: 271.73992
• 单一同位素质量: 271.09752112
• SMILES: c1(c(c(n(c1C)C(C)C)C)C(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)c1c(C(=O)OC)c(n(c1C)C(C)C)C
• InChI: InChI=1S/C13H18ClNO3/c1-7(2)15-8(3)11(10(16)6-14)12(9(15)4)13(17)18-5/h7H,6H2,1-5H3
• InChIKey: JTGWBCIOCWVQJO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07850226
• PubChem SID: 164306800
• PubChem CID: 7131624

理论计算性质

• Acid pKa: 14.841432
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5477798
• LogD (pH = 7.4): 2.5477798
• Log P: 2.5477798
• 摩尔折射率: 72.3616 cm^3
• 极化性: 27.053308 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

• 疏水性(logP): 2.303

产品相关信息

• 纯度: 95%