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

• ChemBase ID: 63190
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(C(=O)OC)c2c(nccc2)[nH]n1
• Canonical SMILES: COC(=O)c1n[nH]c2c1cccn2
• InChI: InChI=1S/C8H7N3O2/c1-13-8(12)6-5-3-2-4-9-7(5)11-10-6/h2-4H,1H3,(H,9,10,11)
• InChIKey: KIHDGKDZYCCVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916325-83-2
• MDL Number: MFCD13176786
• PubChem SID: 162028929
• PubChem CID: 52911269

CALCULATED PROPERTIES

• Acid pKa: 9.200422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6324649
• LogD (pH = 7.4): 0.6285512
• Log P: 0.6354246
• Molar Refractivity: 45.5221 cm^3
• Polarizability: 17.54715 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%