tert-butyl 2-bromopyridine-3-carboxylate

• ChemBase ID: 810561
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: O(C(=O)c1cccnc1Br)C(C)(C)C
• Canonical SMILES: O=C(c1cccnc1Br)OC(C)(C)C
• InChI: InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-5-4-6-12-8(7)11/h4-6H,1-3H3
• InChIKey: OUJNDKUAPNBGCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromopyridine-3-carboxylate
• IUPAC Traditional name: tert-butyl 2-bromopyridine-3-carboxylate
• Synonyms: TERT-BUTYL 2-BROMONICOTINATE

Database IDs

• CAS Number: 168629-64-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7872841
• LogD (pH = 7.4): 2.7872846
• Log P: 2.7872846
• Molar Refractivity: 58.197 cm^3
• Polarizability: 22.293734 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%