3-bromo-5H,6H,7H-pyrrolo[3,4-b]pyridine hydrochloride

• ChemBase ID: 294829
• Molecular Formular: C7H8BrClN2
• Molecular Mass: 235.50882
• Monoisotopic Mass: 233.95593795
• SMILES: Brc1cnc2CNCc2c1.Cl
• Canonical SMILES: Brc1cnc2c(c1)CNC2.Cl
• InChI: InChI=1S/C7H7BrN2.ClH/c8-6-1-5-2-9-4-7(5)10-3-6;/h1,3,9H,2,4H2;1H
• InChIKey: GQXBPONFFCDWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5H,6H,7H-pyrrolo[3,4-b]pyridine hydrochloride
• IUPAC Traditional name: 3-bromo-5H,6H,7H-pyrrolo[3,4-b]pyridine hydrochloride
• Synonyms: 3-Bromo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine hydrochloride

Database IDs

• CAS Number: 1394117-24-8
• MDL Number: MFCD19688582
• PubChem SID: 180680360
• PubChem CID: 71302917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4373751
• LogD (pH = 7.4): 0.2886
• Log P: 0.91537404
• Molar Refractivity: 42.8043 cm^3
• Polarizability: 16.719534 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%