1-(2-methoxyphenyl)-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115442
• Molecular Formular: C12H10N4O2S
• Molecular Mass: 274.2984
• Monoisotopic Mass: 274.05244658
• SMILES: c12n(ncc1c(=O)[nH]c(n2)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc2c1nc(S)[nH]c2=O
• InChI: InChI=1S/C12H10N4O2S/c1-18-9-5-3-2-4-8(9)16-10-7(6-13-16)11(17)15-12(19)14-10/h2-6H,1H3,(H2,14,15,17,19)
• InChIKey: NTVKKRPBUNOWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-6-sulfanyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-6-sulfanyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-mercapto-1-(2-methoxyphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986535
• PubChem SID: 162100386
• PubChem CID: 33677310

CALCULATED PROPERTIES

• Acid pKa: 6.334652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7230424
• LogD (pH = 7.4): 0.9411995
• Log P: 1.7777902
• Molar Refractivity: 74.7364 cm^3
• Polarizability: 27.696257 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.54053

Product Information

• Purity: 95+%