2-{2,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

• ChemBase ID: 271223
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12c([nH]n(c1=O)C)nc(c(c2C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nc2c(c1C)c(=O)n([nH]2)C
• InChI: InChI=1S/C11H13N3O3/c1-5-7(4-8(15)16)6(2)12-10-9(5)11(17)14(3)13-10/h4H2,1-3H3,(H,12,13)(H,15,16)
• InChIKey: WPVQJJMDTRCQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• IUPAC Traditional name: {2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• Synonyms: 2-{2,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

Database IDs

• MDL Number: MFCD17977109
• PubChem SID: 164327133
• PubChem CID: 50989023

CALCULATED PROPERTIES

• Acid pKa: 3.6608438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38609782
• LogD (pH = 7.4): -1.7669812
• Log P: -0.08754541
• Molar Refractivity: 62.7526 cm^3
• Polarizability: 22.341496 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.743

Product Information

• Purity: 95%