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

• ChemBase ID: 290585
• Molecular Formular: C13H11BrN2O2
• Molecular Mass: 307.14264
• Monoisotopic Mass: 306.0003896
• SMILES: O=C(OCc1ccccc1)Nc1ncc(Br)cc1
• Canonical SMILES: O=C(Nc1ccc(cn1)Br)OCc1ccccc1
• InChI: InChI=1S/C13H11BrN2O2/c14-11-6-7-12(15-8-11)16-13(17)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16,17)
• InChIKey: XAHHPDSPSWOXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(5-bromopyridin-2-yl)carbamate
• IUPAC Traditional name: benzyl N-(5-bromopyridin-2-yl)carbamate
• Synonyms: Benzyl (5-bromopyridin-2-yl)carbamate

Database IDs

• CAS Number: 175393-09-6
• PubChem SID: 180676116
• PubChem CID: 10590824

CALCULATED PROPERTIES

• Acid pKa: 12.899208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.700154
• LogD (pH = 7.4): 3.7002556
• Log P: 3.7002583
• Molar Refractivity: 72.9366 cm^3
• Polarizability: 27.40683 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%