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

• ChemBase ID: 270393
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c12c([nH]n(c1=O)C)nc(c(c2C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1C)c(=O)n([nH]2)C
• InChI: InChI=1S/C12H15N3O3/c1-6-8(4-5-9(16)17)7(2)13-11-10(6)12(18)15(3)14-11/h4-5H2,1-3H3,(H,13,14)(H,16,17)
• InChIKey: CAVSUYLQVHMSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480382
• PubChem SID: 164326303
• PubChem CID: 50989024

CALCULATED PROPERTIES

• Acid pKa: 3.8902233
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20144323
• LogD (pH = 7.4): -1.2472467
• Log P: 0.42799696
• Molar Refractivity: 67.3536 cm^3
• Polarizability: 24.166014 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.254

Product Information

• Purity: 95%