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

• ChemBase ID: 283713
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(c2c1ncc(c2)C)C1CC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c2c1ncc(c2)C)C1CC1
• InChI: InChI=1S/C12H13N3O2/c1-7-4-9-11(8-2-3-8)14-15(6-10(16)17)12(9)13-5-7/h4-5,8H,2-3,6H2,1H3,(H,16,17)
• InChIKey: UEKXNTDSZUISKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08696717
• PubChem SID: 180669244
• PubChem CID: 19622998

CALCULATED PROPERTIES

• Acid pKa: 3.9138775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12468174
• LogD (pH = 7.4): -1.7365122
• Log P: 1.4723445
• Molar Refractivity: 72.2013 cm^3
• Polarizability: 23.77184 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%