benzyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate

• ChemBase ID: 289254
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: O=C(OCc1ccccc1)Nc1ccc[nH]c1=O
• Canonical SMILES: O=C(Nc1ccc[nH]c1=O)OCc1ccccc1
• InChI: InChI=1S/C13H12N2O3/c16-12-11(7-4-8-14-12)15-13(17)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,14,16)(H,15,17)
• InChIKey: MAJFINHRLBJIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-oxo-1,2-dihydropyridin-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(2-oxo-1H-pyridin-3-yl)carbamate
• Synonyms: Benzyl (2-oxo-1,2-dihydropyridin-3-yl)carbamate

Database IDs

• CAS Number: 147269-67-8
• PubChem SID: 180674785
• PubChem CID: 12045578

CALCULATED PROPERTIES

• Acid pKa: 10.567999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2954642
• LogD (pH = 7.4): 1.2952063
• Log P: 1.2954675
• Molar Refractivity: 67.3502 cm^3
• Polarizability: 25.127426 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%