3-{1,3,4-trimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

• ChemBase ID: 255780
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c12c(c(c(c(=O)[nH]1)CCC(=O)O)C)c(nn2C)C
• Canonical SMILES: OC(=O)CCc1c(=O)[nH]c2c(c1C)c(C)nn2C
• InChI: InChI=1S/C12H15N3O3/c1-6-8(4-5-9(16)17)12(18)13-11-10(6)7(2)14-15(11)3/h4-5H2,1-3H3,(H,13,18)(H,16,17)
• InChIKey: XFIPPMPURUKLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1,3,4-trimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{1,3,4-trimethyl-6-oxo-7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• Synonyms: 3-(1,3,4-trimethyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD10666940
• PubChem SID: 164311690
• PubChem CID: 25312413

CALCULATED PROPERTIES

• Acid pKa: 3.997261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0026883
• LogD (pH = 7.4): -2.6511817
• Log P: 0.50950426
• Molar Refractivity: 77.5339 cm^3
• Polarizability: 24.437355 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0080

Product Information

• Purity: 95%