tert-butyl N-(4-bromopyridin-3-yl)carbamate

• ChemBase ID: 70685
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: C(=O)(Nc1cnccc1Br)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cnccc1Br)OC(C)(C)C
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-6-12-5-4-7(8)11/h4-6H,1-3H3,(H,13,14)
• InChIKey: ZYPYNFATVZIZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromopyridin-3-yl)carbamate
• Synonyms: tert-Butyl (4-bromopyridin-3-yl)carbamate; 3-BOCAMINO-4-BROMOPYRIDINE; 3-Boc-Amino-4-bromopyridine

Database IDs

• CAS Number: 885275-14-9
• MDL Number: MFCD05664029
• PubChem SID: 162036398
• PubChem CID: 45480441

CALCULATED PROPERTIES

• Acid pKa: 11.915451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4332495
• LogD (pH = 7.4): 2.4352489
• Log P: 2.4352872
• Molar Refractivity: 61.8161 cm^3
• Polarizability: 23.423979 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%