3-bromo-5-nitro-1H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 289573
• Molecular Formular: C6H3BrN4O2
• Molecular Mass: 243.01762
• Monoisotopic Mass: 241.94393736
• SMILES: O=[N+](c1cnc2[nH]nc(Br)c2c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2c(Br)n[nH]c2nc1
• InChI: InChI=1S/C6H3BrN4O2/c7-5-4-1-3(11(12)13)2-8-6(4)10-9-5/h1-2H,(H,8,9,10)
• InChIKey: KUKTUBBDMTVCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitro-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 3-bromo-5-nitro-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 3-Bromo-5-nitro-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 1186608-83-2
• PubChem SID: 180675104
• PubChem CID: 57345808

CALCULATED PROPERTIES

• Acid pKa: 8.204616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3595194
• LogD (pH = 7.4): 1.298754
• Log P: 1.3603561
• Molar Refractivity: 48.6543 cm^3
• Polarizability: 18.124472 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%