2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)acetic acid

• ChemBase ID: 269343
• Molecular Formular: C11H13N3O3
• Molecular Mass: 235.23922
• Monoisotopic Mass: 235.09569129
• SMILES: c12c(c(nn1C)OCC(=O)O)c(cc(n2)C)C
• Canonical SMILES: OC(=O)COc1nn(c2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C11H13N3O3/c1-6-4-7(2)12-10-9(6)11(13-14(10)3)17-5-8(15)16/h4H,5H2,1-3H3,(H,15,16)
• InChIKey: HWLFFSWGFNOPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)acetic acid
• IUPAC Traditional name: ({1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}oxy)acetic acid
• Synonyms: 2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)acetic acid

Database IDs

• MDL Number: MFCD16817556
• PubChem SID: 164325253
• PubChem CID: 50989015

CALCULATED PROPERTIES

• Acid pKa: 3.6454387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7427651
• LogD (pH = 7.4): -2.20504
• Log P: 0.95744056
• Molar Refractivity: 71.5788 cm^3
• Polarizability: 23.296541 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%