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

• ChemBase ID: 239707
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: n1(c2c(cn1)c(ncn2)S)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1ncnc2S
• InChI: InChI=1S/C12H10N4S/c1-8-2-4-9(5-3-8)16-11-10(6-15-16)12(17)14-7-13-11/h2-7H,1H3,(H,13,14,17)
• InChIKey: ALRZQRZZXZITMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364234
• PubChem SID: 164295617
• PubChem CID: 16637051

CALCULATED PROPERTIES

• Acid pKa: 7.800444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7207692
• LogD (pH = 7.4): 2.5839894
• Log P: 2.72298
• Molar Refractivity: 70.7288 cm^3
• Polarizability: 27.301195 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.956

Product Information

• Purity: 95%