2-{3,5-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase ID: 283706
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1(c2c(c(n1)C)cc(cn2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c2c1ncc(c2)C)C
• InChI: InChI=1S/C10H11N3O2/c1-6-3-8-7(2)12-13(5-9(14)15)10(8)11-4-6/h3-4H,5H2,1-2H3,(H,14,15)
• InChIKey: WDXWAQTUZANGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC Traditional name: {3,5-dimethylpyrazolo[3,4-b]pyridin-1-yl}acetic acid
• Synonyms: 2-{3,5-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

Database IDs

• MDL Number: MFCD08696716
• PubChem SID: 180669237
• PubChem CID: 19622997

CALCULATED PROPERTIES

• Log P: 0.5997705
• Molar Refractivity: 64.8021 cm^3
• Polarizability: 20.822502 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8962111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9262927
• LogD (pH = 7.4): -2.527914

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%