3-{2,3,4-trimethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid

• ChemBase ID: 283734
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c12c(c(cc(=O)n1CCC(=O)O)C)c(n(n2)C)C
• Canonical SMILES: OC(=O)CCn1c(=O)cc(c2c1nn(c2C)C)C
• InChI: InChI=1S/C12H15N3O3/c1-7-6-9(16)15(5-4-10(17)18)12-11(7)8(2)14(3)13-12/h6H,4-5H2,1-3H3,(H,17,18)
• InChIKey: IIKYZPZUXJANOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,3,4-trimethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid
• IUPAC Traditional name: 3-{2,3,4-trimethyl-6-oxopyrazolo[3,4-b]pyridin-7-yl}propanoic acid
• Synonyms: 3-{2,3,4-trimethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridin-7-yl}propanoic acid

Database IDs

• MDL Number: MFCD09834188
• PubChem SID: 180669265
• PubChem CID: 25248111

CALCULATED PROPERTIES

• Acid pKa: 3.9937162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81804216
• LogD (pH = 7.4): -2.4651878
• Log P: 0.697478
• Molar Refractivity: 77.8277 cm^3
• Polarizability: 24.438295 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.347

Product Information

• Purity: 95%