6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 252871
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c12c(c(cc(n2)c2cc3c(OCCO3)cc2)C(=O)O)cnn1C(C)C
• Canonical SMILES: CC(n1ncc2c1nc(cc2C(=O)O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H17N3O4/c1-10(2)21-17-13(9-19-21)12(18(22)23)8-14(20-17)11-3-4-15-16(7-11)25-6-5-24-15/h3-4,7-10H,5-6H2,1-2H3,(H,22,23)
• InChIKey: ANWKDRFBQQMRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691199
• PubChem SID: 164308781
• PubChem CID: 16227477

CALCULATED PROPERTIES

• Acid pKa: 3.5148003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5686271
• LogD (pH = 7.4): -0.8242414
• Log P: 2.5469475
• Molar Refractivity: 101.23 cm^3
• Polarizability: 36.11781 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.845

Product Information

• Purity: 95%