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

• ChemBase ID: 258965
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c([nH]nc2C)ncc(c1)C(=O)O
• Canonical SMILES: Cc1n[nH]c2c1cc(cn2)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c1-4-6-2-5(8(12)13)3-9-7(6)11-10-4/h2-3H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: LXSNZLZWYNZHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857900
• PubChem SID: 164314875
• PubChem CID: 25358123

CALCULATED PROPERTIES

• Acid pKa: 3.8058891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4730762
• LogD (pH = 7.4): -3.030029
• Log P: 0.10268167
• Molar Refractivity: 45.7165 cm^3
• Polarizability: 17.216112 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 337 - 339°C
• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%