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

• ChemBase ID: 16247
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: c1cnc(cc1NC(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccnc(c1)Br
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: DCYAZECOQNZWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-bromopyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-bromopyridin-4-yl)carbamate
• Synonyms: (2-Bromo-pyridin-4-yl)carbamic acid tert-butyl ester; (2-Bromo-pyridin-4-yl)carbamic acid tert-butyl ester; N-Boc-4-Amino-2-bromopyridine; 4-(BOC-AMINO)-2-BROMOPYRIDINE; 2-Bromo-4-(tert-butoxycarbonylamino)pyridine; 4-(Boc-amino)-2-bromopyridine; 4-(Boc-氨基)-2-溴吡啶

Database IDs

• CAS Number: 433711-95-6
• EC Number: 000-000-0
• MDL Number: MFCD03791266
• PubChem SID: 160979554
• PubChem CID: 7015522

CALCULATED PROPERTIES

• Acid pKa: 12.642307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.640783
• LogD (pH = 7.4): 2.6408064
• Log P: 2.6408093
• Molar Refractivity: 62.6583 cm^3
• Polarizability: 23.471302 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; 否

Product Information

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

DETAILS

Sigma Aldrich - ADE000209

Other Notes
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