tert-butyl N-(2-bromopyridin-3-yl)carbamate

• ChemBase ID: 21449
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: N(c1c(nccc1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccnc1Br)OC(C)(C)C
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-7-5-4-6-12-8(7)11/h4-6H,1-3H3,(H,13,14)
• InChIKey: QYWNZOFKKFIZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromopyridin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromopyridin-3-yl)carbamate
• Synonyms: (2-Bromo-pyridin-3-yl)-carbamic acid tert-butyl ester; (2-Bromo-pyridin-3-yl)-carbamic acid tert-butyl ester; TERT-BUTYL 2-BROMOPYRIDIN-3-YLCARBAMATE

Database IDs

• CAS Number: 116026-98-3
• MDL Number: MFCD07367911
• PubChem SID: 160984756
• PubChem CID: 14177127

CALCULATED PROPERTIES

• Acid pKa: 11.903257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6408024
• LogD (pH = 7.4): 2.6407962
• Log P: 2.6408093
• Molar Refractivity: 62.6583 cm^3
• Polarizability: 23.477144 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H13BrN2O2

DETAILS

Sigma Aldrich - ADE000357

Other Notes
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