1-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase ID: 63440
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(nn(C)c2c1cccn2)C(=O)O
• Canonical SMILES: Cn1nc(c2c1nccc2)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c1-11-7-5(3-2-4-9-7)6(10-11)8(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: WEZYUZRHWLFJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid
• Synonyms: 1-Methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 116855-09-5
• MDL Number: MFCD11109332
• PubChem SID: 162029179
• PubChem CID: 14140175

CALCULATED PROPERTIES

• Acid pKa: 3.2854886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7418845
• LogD (pH = 7.4): -2.8456483
• Log P: 0.2416483
• Molar Refractivity: 55.969 cm^3
• Polarizability: 17.22687 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%