ethyl 5-amino-1-(4-methylphenyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 284396
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(n(cn1)c1ccc(cc1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncn(c1N)c1ccc(cc1)C
• InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)11-12(14)16(8-15-11)10-6-4-9(2)5-7-10/h4-8H,3,14H2,1-2H3
• InChIKey: OUXDSRBZMGOOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4-methylphenyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4-methylphenyl)imidazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(4-methylphenyl)-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD01947327
• PubChem SID: 180669927
• PubChem CID: 1400888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6694894
• LogD (pH = 7.4): 1.8243855
• Log P: 1.8268
• Molar Refractivity: 79.4032 cm^3
• Polarizability: 26.586666 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 3.255

Product Information

• Purity: 95%