benzyl N-[(4-formyl-1H-imidazol-2-yl)methyl]carbamate

• ChemBase ID: 803451
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: N(C(=O)OCc1ccccc1)Cc1[nH]cc(n1)C=O
• Canonical SMILES: O=Cc1c[nH]c(n1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H13N3O3/c17-8-11-6-14-12(16-11)7-15-13(18)19-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,14,16)(H,15,18)
• InChIKey: AARXGSFXDHQDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(4-formyl-1H-imidazol-2-yl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(4-formyl-1H-imidazol-2-yl)methyl]carbamate
• Synonyms: BENZYL [(4-FORMYL-1H-IMIDAZOL-2-YL)METHYL]CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 10.259606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.579959
• LogD (pH = 7.4): 1.6024866
• Log P: 1.603367
• Molar Refractivity: 68.692 cm^3
• Polarizability: 26.094614 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%