tert-butyl N-(5-bromopyridin-3-yl)carbamate

• ChemBase ID: 23741
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: c1(cncc(c1)NC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cncc(c1)Br
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8/h4-6H,1-3H3,(H,13,14)
• InChIKey: MCNMZLIJAOGTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopyridin-3-yl)carbamate
• Synonyms: (5-Bromo-pyridin-3-yl)-carbamic acid tert-butyl ester; 5-(Boc-amino)-3-bromopyridine; tert-Butyl 5-bromopyridine-3-carbamate; 3-(Boc-amino)-5-bromopyridine; tert-Butyl (5-bromopyridin-3-yl)carbamate; TERT-BUTYL 5-BROMOPYRIDIN-3-YLCARBAMATE; (5-Bromo-pyridin-3-yl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 361550-43-8
• MDL Number: MFCD07367900
• PubChem SID: 160987048
• PubChem CID: 11403050

CALCULATED PROPERTIES

• Acid pKa: 12.235249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4348202
• LogD (pH = 7.4): 2.4352753
• Log P: 2.4352872
• Molar Refractivity: 61.8161 cm^3
• Polarizability: 23.42382 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H13BrN2O2

DETAILS

Sigma Aldrich - ADE000362

Other Notes
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