3-bromo-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase ID: 294377
• Molecular Formular: C8H8BrN
• Molecular Mass: 198.05982
• Monoisotopic Mass: 196.98401126
• SMILES: Brc1cc2c(CCC2)nc1
• Canonical SMILES: Brc1cnc2c(c1)CCC2
• InChI: InChI=1S/C8H8BrN/c9-7-4-6-2-1-3-8(6)10-5-7/h4-5H,1-3H2
• InChIKey: AOUSQPREWBGRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC Traditional name: 3-bromo-5H,6H,7H-cyclopenta[b]pyridine
• Synonyms: 3-Bromo-6,7-dihydro-5H-cyclopenta[b]pyridine

Database IDs

• CAS Number: 158331-18-1
• MDL Number: MFCD08706061
• PubChem SID: 180679908
• PubChem CID: 11521259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3808472
• LogD (pH = 7.4): 2.405602
• Log P: 2.4059274
• Molar Refractivity: 43.9813 cm^3
• Polarizability: 16.872355 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%