2-[4-(bromomethyl)phenyl]pyridine

• ChemBase ID: 162977
• Molecular Formular: C12H10BrN
• Molecular Mass: 248.1185
• Monoisotopic Mass: 246.99966133
• SMILES: c1cccnc1c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C12H10BrN/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-8H,9H2
• InChIKey: FCLQGHNSQXFQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]pyridine
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]pyridine
• Synonyms: 4-(2-Pyridyl)benzyl Bromide; 2-[(4-Bromomethyl)phenyl]pyridine; 2-(4-(Bromomethyl)phenyl)pyridine

Database IDs

• CAS Number: 52199-24-3
• MDL Number: MFCD06659494
• PubChem SID: 162257112
• PubChem CID: 9887591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5276291
• LogD (pH = 7.4): 3.5609434
• Log P: 3.5613863
• Molar Refractivity: 61.5157 cm^3
• Polarizability: 24.766088 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B685455

A phenylpyridine derivative used in the preparation of HIV protease inhibitors I and other pharmaceutical agents.

REFERENCES

• De Goey, D.A. et al.: J. Med. Chem., 52, 2571 (2009)
• Engstrom, K. et al.: J. Org. Chem., 71, 5369 (2009)