benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate

• ChemBase ID: 237734
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c([nH]c(c1C)C)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)C)C)OCc1ccccc1
• InChI: InChI=1S/C14H17N3O2/c1-10-11(2)17-13(16-10)8-15-14(18)19-9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: MUCJXSQZNVQJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate
• Synonyms: benzyl N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD22375251
• PubChem SID: 164293644
• PubChem CID: 71755994

CALCULATED PROPERTIES

• Acid pKa: 13.70829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.58230984
• LogD (pH = 7.4): 1.4917043
• Log P: 1.547253
• Molar Refractivity: 72.2344 cm^3
• Polarizability: 27.688784 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%