3-[6-(chloromethyl)-3-methyl-4-oxo-1H,4H,7H-pyrazolo[3,4-b]pyridin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 237400
• Molecular Formular: C12H14ClN3O3S
• Molecular Mass: 315.77586
• Monoisotopic Mass: 315.04444
• SMILES: c12n(nc(c1c(=O)cc([nH]2)CCl)C)C1CS(=O)(=O)CC1
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)n(nc2C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H14ClN3O3S/c1-7-11-10(17)4-8(5-13)14-12(11)16(15-7)9-2-3-20(18,19)6-9/h4,9H,2-3,5-6H2,1H3,(H,14,17)
• InChIKey: UMOZSRKMKGHSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(chloromethyl)-3-methyl-4-oxo-1H,4H,7H-pyrazolo[3,4-b]pyridin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[6-(chloromethyl)-3-methyl-4-oxo-7H-pyrazolo[3,4-b]pyridin-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 6-(chloromethyl)-1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-one

Database IDs

• MDL Number: MFCD06655078
• PubChem SID: 164293310
• PubChem CID: 5015979

CALCULATED PROPERTIES

• Acid pKa: 8.380368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.112255424
• LogD (pH = 7.4): -0.15266709
• Log P: -0.1117106
• Molar Refractivity: 88.7317 cm^3
• Polarizability: 29.279995 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.176

Product Information

• Purity: 95%