benzyl N-(4-chloropyridin-3-yl)carbamate

• ChemBase ID: 796714
• Molecular Formular: C13H11ClN2O2
• Molecular Mass: 262.69164
• Monoisotopic Mass: 262.05090528
• SMILES: N(C(=O)OCc1ccccc1)c1cnccc1Cl
• Canonical SMILES: O=C(Nc1cnccc1Cl)OCc1ccccc1
• InChI: InChI=1S/C13H11ClN2O2/c14-11-6-7-15-8-12(11)16-13(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: RAGOGIOLUVMABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-chloropyridin-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(4-chloropyridin-3-yl)carbamate
• Synonyms: Benzyl (4-chloropyridin-3-yl)carbaMate

Database IDs

• CAS Number: 1033418-69-7

CALCULATED PROPERTIES

• Acid pKa: 11.841207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9379396
• LogD (pH = 7.4): 2.941038
• Log P: 2.9410927
• Molar Refractivity: 69.8051 cm^3
• Polarizability: 26.494194 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%