5-bromo-2-methyl-2H-pyrazolo[3,4-b]pyridine

• ChemBase ID: 63616
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Brc1cnc2nn(C)cc2c1
• Canonical SMILES: Brc1cnc2c(c1)cn(n2)C
• InChI: InChI=1S/C7H6BrN3/c1-11-4-5-2-6(8)3-9-7(5)10-11/h2-4H,1H3
• InChIKey: ZRYAFGDXXVYCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-2H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 5-bromo-2-methylpyrazolo[3,4-b]pyridine
• Synonyms: 5-Bromo-2-methyl-2H-pyrazolo[3,4-b]pyridine

Database IDs

• MDL Number: MFCD19443914
• PubChem SID: 162029355
• PubChem CID: 66521701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6525176
• LogD (pH = 7.4): 1.6525177
• Log P: 1.6525177
• Molar Refractivity: 58.0783 cm^3
• Polarizability: 17.687273 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%