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

• ChemBase ID: 802211
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: N(C(=O)OCc1ccccc1)CCc1nc[nH]c1
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H15N3O2/c17-13(15-7-6-12-8-14-10-16-12)18-9-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,14,16)(H,15,17)
• InChIKey: PZYMWDPVQFBCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74058-75-6

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.097946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.67255145
• LogD (pH = 7.4): 1.4096159
• Log P: 1.4616398
• Molar Refractivity: 67.3434 cm^3
• Polarizability: 26.003166 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Purity: 98%