3-bromo-7H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 162752
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c1ccc2c([nH]1)ncc2Br
• Canonical SMILES: Brc1cnc2c1ccc[nH]2
• InChI: InChI=1S/C7H5BrN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)
• InChIKey: VJDGIJDCXIEXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-bromo-7H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Bromo-pyrrolo[2,3-b]pyridine; 3-Bromo-7-azaindole

Database IDs

• CAS Number: 74420-15-8
• PubChem SID: 162256887
• PubChem CID: 5523659

CALCULATED PROPERTIES

• Acid pKa: 11.474987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9905261
• LogD (pH = 7.4): 1.9905146
• Log P: 1.99055
• Molar Refractivity: 42.563 cm^3
• Polarizability: 16.748041 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - B680155

A reagent used in the preparation of biologically active Azaindoles.

REFERENCES

• Minakata, S., et al.: J. Agric. Food Chem., 45, 2345 (1997)