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

• ChemBase ID: 31839
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c12c(c(nn1C)C)c(C(=O)O)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C10H11N3O2/c1-5-4-7(10(14)15)8-6(2)12-13(3)9(8)11-5/h4H,1-3H3,(H,14,15)
• InChIKey: RDFKCZQFWJDUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886503-44-2
• MDL Number: MFCD06739303
• PubChem SID: 160995146
• PubChem CID: 7174598

CALCULATED PROPERTIES

• Acid pKa: 3.5301852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4841107
• LogD (pH = 7.4): -2.8797464
• Log P: 0.34007967
• Molar Refractivity: 65.524 cm^3
• Polarizability: 20.730421 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 1.683

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%