N-[(3,4-dimethoxyphenyl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 257067
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1(C(=O)NCc2cc(c(cc2)OC)OC)cncc1
• Canonical SMILES: COc1cc(CNC(=O)n2cncc2)ccc1OC
• InChI: InChI=1S/C13H15N3O3/c1-18-11-4-3-10(7-12(11)19-2)8-15-13(17)16-6-5-14-9-16/h3-7,9H,8H2,1-2H3,(H,15,17)
• InChIKey: KYURVXIVBFPDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]imidazole-1-carboxamide
• Synonyms: N-(3,4-dimethoxybenzyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099570
• PubChem SID: 164312977
• PubChem CID: 39869810

CALCULATED PROPERTIES

• Acid pKa: 15.298024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47326824
• LogD (pH = 7.4): 0.47383875
• Log P: 0.47384602
• Molar Refractivity: 69.3955 cm^3
• Polarizability: 26.666033 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.117

Product Information

• Purity: 95%