benzyl N-(5-acetylpyridin-2-yl)carbamate

• ChemBase ID: 802229
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: N(C(=O)OCc1ccccc1)c1ncc(cc1)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cn1)C(=O)C)OCc1ccccc1
• InChI: InChI=1S/C15H14N2O3/c1-11(18)13-7-8-14(16-9-13)17-15(19)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17,19)
• InChIKey: CPMYJFQEVDMCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(5-acetylpyridin-2-yl)carbamate
• IUPAC Traditional name: benzyl N-(5-acetylpyridin-2-yl)carbamate
• Synonyms: BENZYL (5-ACETYLPYRIDIN-2-YL)CARBAMATE

Database IDs

• CAS Number: 207926-32-7

CALCULATED PROPERTIES

• Acid pKa: 12.807143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4888518
• LogD (pH = 7.4): 2.4891477
• Log P: 2.4891531
• Molar Refractivity: 75.7166 cm^3
• Polarizability: 28.336866 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%