5-bromo-3-methyl-1H-pyrazolo[3,4-c]pyridine

• ChemBase ID: 67875
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c1c2c(cc(n1)Br)c(n[nH]2)C
• Canonical SMILES: Brc1ncc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C7H6BrN3/c1-4-5-2-7(8)9-3-6(5)11-10-4/h2-3H,1H3,(H,10,11)
• InChIKey: OPJNRVAWKYSENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 929617-30-1
• MDL Number: MFCD12024520
• PubChem SID: 162033610
• PubChem CID: 25222947

CALCULATED PROPERTIES

• Acid pKa: 12.509509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1840391
• LogD (pH = 7.4): 1.1842737
• Log P: 1.18428
• Molar Refractivity: 46.9727 cm^3
• Polarizability: 18.341793 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%