2-[4-(difluoromethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase ID: 283765
• Molecular Formular: C11H11F2N3O2
• Molecular Mass: 255.2207464
• Monoisotopic Mass: 255.08193305
• SMILES: n1(c2c(c(n1)C)c(C(F)F)cc(n2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c2c1nc(C)cc2C(F)F)C
• InChI: InChI=1S/C11H11F2N3O2/c1-5-3-7(10(12)13)9-6(2)15-16(4-8(17)18)11(9)14-5/h3,10H,4H2,1-2H3,(H,17,18)
• InChIKey: QFHHXGIQFCFBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC Traditional name: [4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetic acid
• Synonyms: 2-[4-(difluoromethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD08697720
• PubChem SID: 180669296
• PubChem CID: 19625336

CALCULATED PROPERTIES

• Acid pKa: 3.930498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88450456
• LogD (pH = 7.4): -2.5021658
• Log P: 0.6109283
• Molar Refractivity: 69.4364 cm^3
• Polarizability: 22.251652 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%