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

• ChemBase ID: 43393
• Molecular Formular: C7H7N3
• Molecular Mass: 133.15058
• Monoisotopic Mass: 133.06399724
• SMILES: n1[nH]c2c(c1C)cccn2
• Canonical SMILES: Cc1n[nH]c2c1cccn2
• InChI: InChI=1S/C7H7N3/c1-5-6-3-2-4-8-7(6)10-9-5/h2-4H,1H3,(H,8,9,10)
• InChIKey: STHBHEYNLYNJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2H-pyrazolo[3,4-b]pyridine; 3-methyl-1H-pyrazolo[3,4-b]pyridine
• IUPAC Traditional name: 3-methyl-2H-pyrazolo[3,4-b]pyridine; 3-methyl-1H-pyrazolo[3,4-b]pyridine
• Synonyms: 3-Methyl-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 116834-96-9
• MDL Number: MFCD09607943
• PubChem SID: 162048156
• PubChem CID: 10582825

CALCULATED PROPERTIES

• Acid pKa: 14.791063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9596483
• LogD (pH = 7.4): 0.9596503
• Log P: 0.95965034
• Molar Refractivity: 40.3892 cm^3
• Polarizability: 14.853371 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%