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

• ChemBase ID: 283610
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12c(c(cc(=O)n1CCC(=O)O)C)cn(n2)C
• Canonical SMILES: OC(=O)CCn1c(=O)cc(c2c1nn(c2)C)C
• InChI: InChI=1S/C11H13N3O3/c1-7-5-9(15)14(4-3-10(16)17)11-8(7)6-13(2)12-11/h5-6H,3-4H2,1-2H3,(H,16,17)
• InChIKey: PFFDYWKDZICVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09834315
• PubChem SID: 180669141
• PubChem CID: 25248232

CALCULATED PROPERTIES

• Acid pKa: 3.8895576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.117848
• LogD (pH = 7.4): -2.7210398
• Log P: 0.49791664
• Molar Refractivity: 72.678 cm^3
• Polarizability: 22.686926 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.078

Product Information

• Purity: 95%