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

• ChemBase ID: 63404
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c1(n[nH]c2ncc(cc12)Br)C
• Canonical SMILES: Brc1cnc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C7H6BrN3/c1-4-6-2-5(8)3-9-7(6)11-10-4/h2-3H,1H3,(H,9,10,11)
• InChIKey: NHGRQAMIQCHTFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885223-65-4
• MDL Number: MFCD11846319
• PubChem SID: 162029143
• PubChem CID: 40151908

CALCULATED PROPERTIES

• Acid pKa: 13.569492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.346001
• LogD (pH = 7.4): 1.346217
• Log P: 1.3462201
• Molar Refractivity: 46.0831 cm^3
• Polarizability: 17.678915 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%; 95+%