5-(4-methoxyphenyl)-6-sulfanylidene-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 255808
• Molecular Formular: C12H10N4O2S
• Molecular Mass: 274.2984
• Monoisotopic Mass: 274.05244658
• SMILES: n1(c(=S)[nH]c2c(c1=O)cn[nH]2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)cn[nH]2
• InChI: InChI=1S/C12H10N4O2S/c1-18-8-4-2-7(3-5-8)16-11(17)9-6-13-15-10(9)14-12(16)19/h2-6H,1H3,(H2,13,14,15,19)
• InChIKey: GAPUSCMJOWRXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-6-sulfanylidene-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-methoxyphenyl)-6-sulfanylidene-1H,7H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 5-(4-methoxyphenyl)-6-sulfanylidene-1H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03783400
• PubChem SID: 164311718
• PubChem CID: 2816527

CALCULATED PROPERTIES

• Acid pKa: 8.313888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7540535
• LogD (pH = 7.4): 1.7366127
• Log P: 1.7542554
• Molar Refractivity: 75.8452 cm^3
• Polarizability: 27.971743 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.648

Product Information

• Purity: 95%