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

• ChemBase ID: 248597
• Molecular Formular: C7H7BrN2
• Molecular Mass: 199.04788
• Monoisotopic Mass: 197.97926023
• SMILES: n1c2c(NCC2)cc(c1)Br
• Canonical SMILES: Brc1cnc2c(c1)NCC2
• InChI: InChI=1S/C7H7BrN2/c8-5-3-7-6(10-4-5)1-2-9-7/h3-4,9H,1-2H2
• InChIKey: BIRKDOWDMXGMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18250825
• PubChem SID: 164304507
• PubChem CID: 71758535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0505887
• LogD (pH = 7.4): 1.0666077
• Log P: 1.0668161
• Molar Refractivity: 44.4495 cm^3
• Polarizability: 16.307497 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.245

Product Information

• Purity: 95%