4-chloro-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 71239
• Molecular Formular: C6H5ClN4S
• Molecular Mass: 200.6487
• Monoisotopic Mass: 199.99234486
• SMILES: c1(nc2c(c(n1)Cl)cn[nH]2)SC
• Canonical SMILES: CSc1nc(Cl)c2c(n1)[nH]nc2
• InChI: InChI=1S/C6H5ClN4S/c1-12-6-9-4(7)3-2-8-11-5(3)10-6/h2H,1H3,(H,8,9,10,11)
• InChIKey: XIGOZRPGXGIKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 4-Chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 85426-79-5
• MDL Number: MFCD09702036
• PubChem SID: 162036829
• PubChem CID: 340241

CALCULATED PROPERTIES

• Acid pKa: 8.713996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.871174
• LogD (pH = 7.4): 1.8514099
• Log P: 1.8714844
• Molar Refractivity: 51.261 cm^3
• Polarizability: 19.107357 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%