1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 255630
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c12c(c(nn1C)C)cc(c(n2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(C)nn(c2nc1C)C
• InChI: InChI=1S/C10H11N3O2/c1-5-8(10(14)15)4-7-6(2)12-13(3)9(7)11-5/h4H,1-3H3,(H,14,15)
• InChIKey: WZWIHKVNALDKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09971619
• PubChem SID: 164311540
• PubChem CID: 15618876

CALCULATED PROPERTIES

• Acid pKa: 3.6291528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3918903
• LogD (pH = 7.4): -2.8479853
• Log P: 0.33754292
• Molar Refractivity: 65.524 cm^3
• Polarizability: 20.72619 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.383

Product Information

• Purity: 95%