1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

• ChemBase ID: 264862
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1(nc(c2c1ncc(c2)C=O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: O=Cc1cnc2c(c1)c(C)nn2C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H13N3O3S/c1-8-11-4-9(6-16)5-13-12(11)15(14-8)10-2-3-19(17,18)7-10/h4-6,10H,2-3,7H2,1H3
• InChIKey: XBIIEOXETOAULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylpyrazolo[3,4-b]pyridine-5-carbaldehyde
• Synonyms: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbaldehyde

Database IDs

• MDL Number: MFCD15209542
• PubChem SID: 164320772
• PubChem CID: 47002306

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.80640864
• LogD (pH = 7.4): -0.8062722
• Log P: -0.8062705
• Molar Refractivity: 80.8113 cm^3
• Polarizability: 27.607845 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.915

Product Information

• Purity: 95%