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

• ChemBase ID: 67745
• Molecular Formular: C7H7BrN2
• Molecular Mass: 199.04788
• Monoisotopic Mass: 197.97926023
• SMILES: c12c(cc(cn1)Br)CCN2
• Canonical SMILES: Brc1cnc2c(c1)CCN2
• InChI: InChI=1S/C7H7BrN2/c8-6-3-5-1-2-9-7(5)10-4-6/h3-4H,1-2H2,(H,9,10)
• InChIKey: UZGNFPCHQUHZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115170-40-6
• MDL Number: MFCD06659750
• PubChem SID: 162033480
• PubChem CID: 21964079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.461818
• LogD (pH = 7.4): 1.6288037
• Log P: 1.6314502
• Molar Refractivity: 45.3408 cm^3
• Polarizability: 16.306828 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%