6-bromo-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 67755
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: [nH]1ccc2ccc(nc12)Br
• Canonical SMILES: Brc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C7H5BrN2/c8-6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H,9,10)
• InChIKey: LKXJGVGBEDEAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 6-bromo-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 6-Bromo-7-azaindole

Database IDs

• CAS Number: 143468-13-7
• MDL Number: MFCD06659667
• PubChem SID: 162033490
• PubChem CID: 11159915

CALCULATED PROPERTIES

• Acid pKa: 15.441888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.196059
• LogD (pH = 7.4): 2.1960719
• Log P: 2.196072
• Molar Refractivity: 43.4052 cm^3
• Polarizability: 16.803024 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%