benzyl N-{2-[4-(chloromethyl)-1H-imidazol-2-yl]ethyl}carbamate

• ChemBase ID: 803465
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: N(C(=O)OCc1ccccc1)CCc1[nH]cc(n1)CCl
• Canonical SMILES: ClCc1c[nH]c(n1)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16ClN3O2/c15-8-12-9-17-13(18-12)6-7-16-14(19)20-10-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,16,19)(H,17,18)
• InChIKey: JHYJYFIGDXAFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.449323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6617353
• LogD (pH = 7.4): 2.1112635
• Log P: 2.1220481
• Molar Refractivity: 76.5373 cm^3
• Polarizability: 29.68902 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%