1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

• ChemBase ID: 239708
• Molecular Formular: C11H7ClN4S
• Molecular Mass: 262.71808
• Monoisotopic Mass: 262.00799492
• SMILES: n1(c2c(cn1)c(ncn2)S)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc2c1ncnc2S
• InChI: InChI=1S/C11H7ClN4S/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
• InChIKey: CZGVRFHZDOOIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidine-4-thiol
• Synonyms: 1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD07364235
• PubChem SID: 164295618
• PubChem CID: 4672315

CALCULATED PROPERTIES

• Acid pKa: 7.259031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8062644
• LogD (pH = 7.4): 2.458344
• Log P: 2.8136034
• Molar Refractivity: 70.4924 cm^3
• Polarizability: 27.377747 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.172

Product Information

• Purity: 95%