tert-butyl N-(3-bromo-5-methylpyridin-2-yl)carbamate

• ChemBase ID: 292483
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: Cc1cnc(NC(=O)OC(C)(C)C)c(Br)c1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncc(cc1Br)C
• InChI: InChI=1S/C11H15BrN2O2/c1-7-5-8(12)9(13-6-7)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: PACJVIUAFVTXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromo-5-methylpyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-bromo-5-methylpyridin-2-yl)carbamate
• Synonyms: tert-Butyl (3-bromo-5-methylpyridin-2-yl)carbamate

Database IDs

• CAS Number: 1284210-79-2
• PubChem SID: 180678014
• PubChem CID: 70701046

CALCULATED PROPERTIES

• Acid pKa: 12.704129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5426903
• LogD (pH = 7.4): 3.543158
• Log P: 3.5431662
• Molar Refractivity: 67.1708 cm^3
• Polarizability: 25.172249 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%