tert-butyl N-[(5-bromopyridin-2-yl)methyl]carbamate

• ChemBase ID: 68386
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: C(=O)(NCc1ccc(cn1)Br)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cn1)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-7-9-5-4-8(12)6-13-9/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: VZSVACAXEJGOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(5-bromopyridin-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(5-bromopyridin-2-yl)methyl]carbamate
• Synonyms: (5-Bromopyridin-2-ylmethyl)carbamic acid tert-butyl ester; tert-Butyl ((5-bromopyridin-2-yl)methyl)carbamate; tert-Butyl (5-bromopyridin-2-yl)(methyl)carbamate; tert-butyl (5-bromopyridin-2-yl)methylcarbamate

Database IDs

• CAS Number: 1188477-11-3; 227939-01-7
• MDL Number: MFCD06411381; MFCD11520868
• PubChem SID: 162034117
• PubChem CID: 45789881

CALCULATED PROPERTIES

• Acid pKa: 12.914448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2232935
• LogD (pH = 7.4): 2.2236578
• Log P: 2.2236638
• Molar Refractivity: 64.3481 cm^3
• Polarizability: 25.244099 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%