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

• ChemBase ID: 70454
• Molecular Formular: C7H5BrN2
• Molecular Mass: 197.032
• Monoisotopic Mass: 195.96361017
• SMILES: c12c(cccn1)[nH]cc2Br
• Canonical SMILES: Brc1c[nH]c2c1nccc2
• InChI: InChI=1S/C7H5BrN2/c8-5-4-10-6-2-1-3-9-7(5)6/h1-4,10H
• InChIKey: IVNDTQPKDGOBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23688-47-3
• MDL Number: MFCD10697525
• PubChem SID: 162036170
• PubChem CID: 44119213

CALCULATED PROPERTIES

• Acid pKa: 12.920888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0044713
• LogD (pH = 7.4): 2.0088806
• Log P: 2.0089383
• Molar Refractivity: 42.2384 cm^3
• Polarizability: 17.385958 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%