tert-butyl N-(6-bromopyridin-3-yl)carbamate

• ChemBase ID: 89992
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: n1c(ccc(c1)NC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(nc1)Br
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h4-6H,1-3H3,(H,13,14)
• InChIKey: LSFAQGJWQMNXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-bromopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-bromopyridin-3-yl)carbamate
• Synonyms: tert-Butyl (6-bromopyridin-3-yl)carbamate; 5-Amino-2-bromopyridine, 5-BOC protected 95%

Database IDs

• CAS Number: 218594-15-1
• MDL Number: MFCD07363808
• PubChem SID: 162076847
• PubChem CID: 7204889

CALCULATED PROPERTIES

• Acid pKa: 12.304061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.640804
• LogD (pH = 7.4): 2.640804
• Log P: 2.6408093
• Molar Refractivity: 62.6583 cm^3
• Polarizability: 23.472448 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon