tert-butyl N-[(5-bromopyridin-3-yl)methyl]carbamate

• ChemBase ID: 88730
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: n1cc(cc(c1)Br)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cncc(c1)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-6-8-4-9(12)7-13-5-8/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: VZPOHASZICQBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-bromopyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-bromopyridin-3-yl)methyl]carbamate
• Synonyms: tert-Butyl [(5-bromopyridin-3-yl)methyl]carbamate; 3-Bromo-5-{[(tert-butoxycarbonyl)amino]methyl}pyridine; 3-(Aminomethyl)-5-bromopyridine, 3-BOC protected; tert-butyl (5-bromopyridin-3-yl)methylcarbamate

Database IDs

• CAS Number: 943722-24-5
• PubChem SID: 162075649
• PubChem CID: 46739290

CALCULATED PROPERTIES

• Acid pKa: 13.253968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.140506
• LogD (pH = 7.4): 2.14217
• Log P: 2.142192
• Molar Refractivity: 64.8703 cm^3
• Polarizability: 25.24333 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%