1,3-dimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 283598
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: c12c(c(cc(=O)[nH]2)C(=O)O)c(nn1C)C
• Canonical SMILES: OC(=O)c1cc(=O)[nH]c2c1c(C)nn2C
• InChI: InChI=1S/C9H9N3O3/c1-4-7-5(9(14)15)3-6(13)10-8(7)12(2)11-4/h3H,1-2H3,(H,10,13)(H,14,15)
• InChIKey: AHZKOAJLIGXULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1,3-dimethyl-6-oxo-7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1,3-dimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD12405246
• PubChem SID: 180669129
• PubChem CID: 45602104

CALCULATED PROPERTIES

• Acid pKa: 2.8362312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8734028
• LogD (pH = 7.4): -3.7544327
• Log P: -0.26324922
• Molar Refractivity: 64.0266 cm^3
• Polarizability: 18.966206 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.422

Product Information

• Purity: 95%