N-[(3-methoxyphenyl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 257065
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(C(=O)NCc2cc(OC)ccc2)cncc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)n1cncc1
• InChI: InChI=1S/C12H13N3O2/c1-17-11-4-2-3-10(7-11)8-14-12(16)15-6-5-13-9-15/h2-7,9H,8H2,1H3,(H,14,16)
• InChIKey: SWSAWMINLQCPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]imidazole-1-carboxamide
• Synonyms: N-(3-methoxybenzyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099568
• PubChem SID: 164312975
• PubChem CID: 39869808

CALCULATED PROPERTIES

• Acid pKa: 15.274963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6309395
• LogD (pH = 7.4): 0.63151
• Log P: 0.6315173
• Molar Refractivity: 62.9323 cm^3
• Polarizability: 24.12781 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.144

Product Information

• Purity: 95%