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

• ChemBase ID: 270816
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12c(c(=O)[nH]n1C)c(c(c(n2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C11H13N3O3/c1-5-7(4-8(15)16)6(2)12-10-9(5)11(17)13-14(10)3/h4H2,1-3H3,(H,13,17)(H,15,16)
• InChIKey: NNSXIRLISOWKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17976997
• PubChem SID: 164326726
• PubChem CID: 50989020

CALCULATED PROPERTIES

• Acid pKa: 3.6552398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1980671
• LogD (pH = 7.4): -2.606848
• Log P: -0.845342
• Molar Refractivity: 71.6612 cm^3
• Polarizability: 22.341282 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%