benzyl N-(6-amino-5-bromopyridin-3-yl)carbamate

• ChemBase ID: 78909
• Molecular Formular: C13H12BrN3O2
• Molecular Mass: 322.15728
• Monoisotopic Mass: 321.01128864
• SMILES: n1c(c(cc(c1)NC(=O)OCc1ccccc1)Br)N
• Canonical SMILES: O=C(Nc1cnc(c(c1)Br)N)OCc1ccccc1
• InChI: InChI=1S/C13H12BrN3O2/c14-11-6-10(7-16-12(11)15)17-13(18)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16)(H,17,18)
• InChIKey: GLCAKGFYVNXENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(6-amino-5-bromopyridin-3-yl)carbamate
• IUPAC Traditional name: benzyl N-(6-amino-5-bromopyridin-3-yl)carbamate
• Synonyms: Benzyl (6-amino-5-bromopyridin-3-yl)carbamate; 3-Bromo-2,5-diaminopyridine, 5-CBZ protected

Database IDs

• CAS Number: 405939-48-2
• MDL Number: MFCD09037974
• PubChem SID: 162043672
• PubChem CID: 11370676

CALCULATED PROPERTIES

• Acid pKa: 12.780329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.851522
• LogD (pH = 7.4): 2.871075
• Log P: 2.8713322
• Molar Refractivity: 77.637 cm^3
• Polarizability: 28.577808 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true