3-(3-bromopropyl)pyridine hydrobromide

• ChemBase ID: 163044
• Molecular Formular: C8H11Br2N
• Molecular Mass: 280.98764
• Monoisotopic Mass: 278.92582336
• SMILES: c1cncc(c1)CCCBr.Br
• Canonical SMILES: BrCCCc1cccnc1.Br
• InChI: InChI=1S/C8H10BrN.BrH/c9-5-1-3-8-4-2-6-10-7-8;/h2,4,6-7H,1,3,5H2;1H
• InChIKey: KQVWDZPGKCWJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromopropyl)pyridine hydrobromide
• IUPAC Traditional name: 3-(3-bromopropyl)pyridine hydrobromide
• Synonyms: 3-(3-Pyridinyl)propyl Bromide Hydrobromide; 3-(3-Bromopropyl)pyridine Hydrobromide

Database IDs

• CAS Number: 41038-63-5
• PubChem SID: 162257179
• PubChem CID: 12701569

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2559988
• Log P: 2.2615407
• Molar Refractivity: 46.1075 cm^3
• Polarizability: 17.546726 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9796221

DETAILS

Toronto Research Chemicals - B686715

Used for preparation of thiophene and pyrrole derivatives as platelet aggregation inhibitors.

REFERENCES

• Tasso, B., et al.: J. Med. Chem., et al.: 52, 4345 (2009)