tert-butyl N-(6-bromopyridin-2-yl)carbamate

• ChemBase ID: 810565
• Molecular Formular: C10H13BrN2O2
• Molecular Mass: 273.12642
• Monoisotopic Mass: 272.01603967
• SMILES: N(C(=O)OC(C)(C)C)c1nc(ccc1)Br
• Canonical SMILES: O=C(Nc1cccc(n1)Br)OC(C)(C)C
• InChI: InChI=1S/C10H13BrN2O2/c1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: WZDMEUOIVUZTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-bromopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-bromopyridin-2-yl)carbamate
• Synonyms: (6-BROMO-2-PYRIDINYL)-CARBAMIC ACID,1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 344331-90-4

CALCULATED PROPERTIES

• Acid pKa: 12.857231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2352655
• LogD (pH = 7.4): 3.2352653
• Log P: 3.2352667
• Molar Refractivity: 62.9718 cm^3
• Polarizability: 23.475428 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%