1-(2,2-difluoroethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 283802
• Molecular Formular: C11H11F2N3O2
• Molecular Mass: 255.2207464
• Monoisotopic Mass: 255.08193305
• SMILES: n1(c2c(c(n1)C)c(C(=O)O)cc(n2)C)CC(F)F
• Canonical SMILES: FC(Cn1nc(c2c1nc(C)cc2C(=O)O)C)F
• InChI: InChI=1S/C11H11F2N3O2/c1-5-3-7(11(17)18)9-6(2)15-16(4-8(12)13)10(9)14-5/h3,8H,4H2,1-2H3,(H,17,18)
• InChIKey: NYZQFFKXCVGLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoroethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,2-difluoroethyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(2,2-difluoroethyl)-3,6-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09701553
• PubChem SID: 180669333
• PubChem CID: 25247670

CALCULATED PROPERTIES

• Acid pKa: 3.527649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0180173
• LogD (pH = 7.4): -2.4134955
• Log P: 0.8128874
• Molar Refractivity: 70.0844 cm^3
• Polarizability: 22.17136 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.961

Product Information

• Purity: 95%