ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate

• ChemBase编号: 240632
• 分子式: C13H13BrN2O2
• 平均质量: 309.15852
• 单一同位素质量: 308.01603967
• SMILES: c1(nc([nH]c1C)c1cc(Br)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc([nH]c1C)c1cccc(c1)Br
• InChI: InChI=1S/C13H13BrN2O2/c1-3-18-13(17)11-8(2)15-12(16-11)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: DYXNUMWMHMOVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate
• 别名: ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate

登记号

• MDL号: MFCD08276086
• PubChem SID: 164296542
• PubChem CID: 53403572

理论计算性质

• Acid pKa: 9.368744
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3774426
• LogD (pH = 7.4): 3.3897126
• Log P: 3.3939953
• 摩尔折射率: 83.2888 cm^3
• 极化性: 28.22198 Å^3
• 极化表面积: 54.98 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

• 疏水性(logP): 3.495

产品相关信息

• 纯度: 95%