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

• ChemBase ID: 288026
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: O=C(OC(C)(C)C)Nc1ncc(Br)cc1C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncc(cc1C)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-7-5-8(12)6-13-9(7)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: PMFVIRYXHAMNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 748812-61-5
• MDL Number: MFCD11109816
• PubChem SID: 180673557
• PubChem CID: 57345806

CALCULATED PROPERTIES

• Acid pKa: 12.953026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5428224
• LogD (pH = 7.4): 3.5431607
• Log P: 3.5431662
• Molar Refractivity: 67.1708 cm^3
• Polarizability: 25.168453 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%