tert-butyl N-[(4-bromopyridin-3-yl)methyl]carbamate

• ChemBase ID: 813809
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: N(C(=O)OC(C)(C)C)Cc1cnccc1Br
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cnccc1Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-7-8-6-13-5-4-9(8)12/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: PWHRGDLAHMPPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-bromopyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-bromopyridin-3-yl)methyl]carbamate
• Synonyms: tert-butyl (4-bromopyridin-3-yl)methylcarbamate

Database IDs

• CAS Number: 1060812-91-0

CALCULATED PROPERTIES

• Acid pKa: 13.224042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1358
• LogD (pH = 7.4): 2.14211
• Log P: 2.142192
• Molar Refractivity: 64.8703 cm^3
• Polarizability: 25.239868 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%