tert-butyl N-(4-bromopyridin-2-yl)carbamate

• ChemBase ID: 67026
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: C(=O)(Nc1cc(ccn1)Br)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nccc(c1)Br)OC(C)(C)C
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: IRRRVCLDPODLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromopyridin-2-yl)carbamate
• Synonyms: 2-(BOC-AMINO)-4-BROMOPYRIDINE; tert-Butyl (4-bromopyridin-2-yl)carbamate

Database IDs

• CAS Number: 207799-10-8
• MDL Number: MFCD09037866
• PubChem SID: 162032762
• PubChem CID: 11680626

CALCULATED PROPERTIES

• Acid pKa: 12.853038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0292523
• LogD (pH = 7.4): 3.029737
• Log P: 3.0297446
• Molar Refractivity: 62.1296 cm^3
• Polarizability: 23.42227 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%