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

• ChemBase ID: 803463
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: N(C(=O)OCc1ccccc1)CCc1[nH]cc(n1)C=O
• Canonical SMILES: O=Cc1c[nH]c(n1)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H15N3O3/c18-9-12-8-16-13(17-12)6-7-15-14(19)20-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,15,19)(H,16,17)
• InChIKey: LSEYIPIFEGVDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.591143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7927015
• LogD (pH = 7.4): 1.8394744
• Log P: 1.8403797
• Molar Refractivity: 73.3914 cm^3
• Polarizability: 27.929083 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%