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

• ChemBase ID: 240632
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate
• Synonyms: ethyl 2-(3-bromophenyl)-5-methyl-1H-imidazole-4-carboxylate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.368744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3774426
• LogD (pH = 7.4): 3.3897126
• Log P: 3.3939953
• Molar Refractivity: 83.2888 cm^3
• Polarizability: 28.22198 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.495

Product Information

• Purity: 95%