5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 290169
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: Fc1c2c([nH]cc2)ncc1Br
• Canonical SMILES: Brc1cnc2c(c1F)cc[nH]2
• InChI: InChI=1S/C7H4BrFN2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
• InChIKey: PUJVSTYUTMVCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-4-fluoro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1172067-95-6
• PubChem SID: 180675700
• PubChem CID: 53412938

CALCULATED PROPERTIES

• Acid pKa: 13.361791
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.133102
• LogD (pH = 7.4): 2.1332498
• Log P: 2.133252
• Molar Refractivity: 42.7794 cm^3
• Polarizability: 16.603184 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%