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

• ChemBase ID: 258955
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c12c(c(nn1C)C)c(c(c(n2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nc2c(c1C)c(C)nn2C
• InChI: InChI=1S/C12H15N3O2/c1-6-9(5-10(16)17)7(2)13-12-11(6)8(3)14-15(12)4/h5H2,1-4H3,(H,16,17)
• InChIKey: IKKAJNUHDWIDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046976
• PubChem SID: 164314865
• PubChem CID: 16774581

CALCULATED PROPERTIES

• Acid pKa: 4.284045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26175153
• LogD (pH = 7.4): -1.9951608
• Log P: 0.9836834
• Molar Refractivity: 74.6166 cm^3
• Polarizability: 24.33545 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 1.19

Product Information

• Purity: 95%