N-[(4-chlorophenyl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 270902
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1(C(=O)NCc2ccc(Cl)cc2)cncc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)n1cncc1
• InChI: InChI=1S/C11H10ClN3O/c12-10-3-1-9(2-4-10)7-14-11(16)15-6-5-13-8-15/h1-6,8H,7H2,(H,14,16)
• InChIKey: VPNJCWHBPDNXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]imidazole-1-carboxamide
• Synonyms: N-[(4-chlorophenyl)methyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099712
• PubChem SID: 164326812
• PubChem CID: 39871232

CALCULATED PROPERTIES

• Acid pKa: 15.285567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3926555
• LogD (pH = 7.4): 1.3932259
• Log P: 1.3932332
• Molar Refractivity: 61.2739 cm^3
• Polarizability: 23.489737 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%