tert-butyl N-(5-bromo-2-methylpyridin-4-yl)carbamate

• ChemBase ID: 807181
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ncc1Br)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(C)ncc1Br
• InChI: InChI=1S/C11H15BrN2O2/c1-7-5-9(8(12)6-13-7)14-10(15)16-11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: YCIZTTQLCYTBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromo-2-methylpyridin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromo-2-methylpyridin-4-yl)carbamate
• Synonyms: (5-BROMO-2-METHYL-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886371-87-5

CALCULATED PROPERTIES

• Acid pKa: 12.242981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5505157
• LogD (pH = 7.4): 2.5664442
• Log P: 2.5666573
• Molar Refractivity: 66.4076 cm^3
• Polarizability: 25.168602 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%