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

• ChemBase ID: 68225
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: [nH]1ccc2nc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C7H5BrN2/c8-7-2-1-5-6(10-7)3-4-9-5/h1-4,9H
• InChIKey: KJTANNMEOBCHKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000341-51-4
• MDL Number: MFCD09263244
• PubChem SID: 162033957
• PubChem CID: 24729356

CALCULATED PROPERTIES

• Log P: 2.2144604
• Molar Refractivity: 43.0806 cm^3
• Polarizability: 17.429346 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.070783
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2144318
• LogD (pH = 7.4): 2.21446

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%