1-benzyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

• ChemBase ID: 30408
• Molecular Formular: C12H10N4S
• Molecular Mass: 242.2996
• Monoisotopic Mass: 242.06261734
• SMILES: n1(c2c(cn1)c(ncn2)S)Cc1ccccc1
• Canonical SMILES: Sc1ncnc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C12H10N4S/c17-12-10-6-15-16(11(10)13-8-14-12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,17)
• InChIKey: SLCUJURZNGAVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
• IUPAC Traditional name: 1-benzylpyrazolo[3,4-d]pyrimidine-4-thiol
• Synonyms: 1-Benzyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD05668242
• PubChem SID: 160993715
• PubChem CID: 693344

CALCULATED PROPERTIES

• Acid pKa: 7.7165146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2733998
• LogD (pH = 7.4): 2.1128633
• Log P: 2.2760732
• Molar Refractivity: 80.8419 cm^3
• Polarizability: 26.612955 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.476

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%