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

• ChemBase ID: 239709
• Molecular Formular: C11H7BrN4S
• Molecular Mass: 307.16908
• Monoisotopic Mass: 305.95747924
• SMILES: n1(c2c(cn1)c(ncn2)S)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1ncc2c1ncnc2S
• InChI: InChI=1S/C11H7BrN4S/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: UGVTVGMJFRFECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364236
• PubChem SID: 164295619
• PubChem CID: 16637052

CALCULATED PROPERTIES

• Acid pKa: 7.2340536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9705493
• LogD (pH = 7.4): 2.6096451
• Log P: 2.9783113
• Molar Refractivity: 73.3104 cm^3
• Polarizability: 28.252949 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.322

Product Information

• Purity: 95%