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

• ChemBase ID: 115121
• Molecular Formular: C11H7ClN4OS
• Molecular Mass: 278.71748
• Monoisotopic Mass: 278.00290954
• SMILES: c12c(c(=O)[nH]c(n1)S)cnn2c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc2c1nc(S)[nH]c2=O
• InChI: InChI=1S/C11H7ClN4OS/c12-6-2-1-3-7(4-6)16-9-8(5-13-16)10(17)15-11(18)14-9/h1-5H,(H2,14,15,17,18)
• InChIKey: PNQLSEOYRIQWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040568
• PubChem SID: 162100066
• PubChem CID: 16227882

CALCULATED PROPERTIES

• Acid pKa: 6.1361356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4563785
• LogD (pH = 7.4): 1.6187882
• Log P: 2.5395062
• Molar Refractivity: 73.078 cm^3
• Polarizability: 27.060818 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Partition Coefficient: 2.21553
• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%; 95+%