3-{1,4-dimethyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

• ChemBase ID: 256131
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c12c(c(c(c(=O)[nH]1)CCC(=O)O)C)c(=O)[nH]n2C
• Canonical SMILES: OC(=O)CCc1c(=O)[nH]c2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C11H13N3O4/c1-5-6(3-4-7(15)16)10(17)12-9-8(5)11(18)13-14(9)2/h3-4H2,1-2H3,(H,12,17)(H,13,18)(H,15,16)
• InChIKey: CABWYWLWWFMOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,4-dimethyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{1,4-dimethyl-3,6-dioxo-2H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• Synonyms: 3-(1,4-dimethyl-3,6-dioxo-2,3,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD10686768
• PubChem SID: 164312041
• PubChem CID: 25313177

CALCULATED PROPERTIES

• Acid pKa: 4.2566066
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4730144
• LogD (pH = 7.4): -4.2002087
• Log P: -1.4236289
• Molar Refractivity: 71.4838 cm^3
• Polarizability: 23.271362 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): -0.665

Product Information

• Purity: 95%