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

• ChemBase ID: 813820
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(cncc1)Br
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccncc1Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-6-8-4-5-13-7-9(8)12/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: PGTAIBUDFIBDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-11-7

CALCULATED PROPERTIES

• Acid pKa: 13.258948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.139436
• LogD (pH = 7.4): 2.1421564
• Log P: 2.142192
• Molar Refractivity: 64.8703 cm^3
• Polarizability: 25.243883 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%