1-(1,1-dioxo-1λ6-thiolan-3-yl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 115355
• Molecular Formular: C16H15N3O5S
• Molecular Mass: 361.3724
• Monoisotopic Mass: 361.0732416
• SMILES: c12n(nc(c1c(cc(n2)c1occc1)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)nn2C1CCS(=O)(=O)C1)c1ccco1
• InChI: InChI=1S/C16H15N3O5S/c1-9-14-11(16(20)21)7-12(13-3-2-5-24-13)17-15(14)19(18-9)10-4-6-25(22,23)8-10/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21)
• InChIKey: KCKXKVJUYWGMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(furan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-6-(2-furyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986482
• PubChem SID: 162100490
• PubChem CID: 44116716

CALCULATED PROPERTIES

• Acid pKa: 3.5098295
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7570885
• LogD (pH = 7.4): -3.1424675
• Log P: 0.09276461
• Molar Refractivity: 98.6386 cm^3
• Polarizability: 35.874603 Å^3
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.11853

Product Information

• Purity: 95+%