ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate

• ChemBase ID: 113093
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c1(c(C(=O)OCC)[nH]cn1)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C14H15N3O3/c1-3-20-14(19)12-11(15-8-16-12)13(18)17-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: YLZFLAXCYHWLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-[(4-methylphenyl)carbamoyl]-3H-imidazole-4-carboxylate
• Synonyms: Ethyl 4-{[(4-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate

Database IDs

• MDL Number: MFCD00805794
• PubChem SID: 162097699
• PubChem CID: 847566

CALCULATED PROPERTIES

• Acid pKa: 5.8908515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9956087
• LogD (pH = 7.4): 1.2361645
• Log P: 2.1262183
• Molar Refractivity: 75.8669 cm^3
• Polarizability: 27.82843 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.095

Product Information

• Purity: 95+%