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

• ChemBase ID: 70771
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: c1(nc2c(cn1)cn[nH]2)SC
• Canonical SMILES: CSc1nc2[nH]ncc2cn1
• InChI: InChI=1S/C6H6N4S/c1-11-6-7-2-4-3-8-10-5(4)9-6/h2-3H,1H3,(H,7,8,9,10)
• InChIKey: USZSUCXARYTYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55084-74-7
• MDL Number: MFCD11040464
• PubChem SID: 162036481
• PubChem CID: 12999153

CALCULATED PROPERTIES

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.764364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26926762
• LogD (pH = 7.4): 0.96949464
• Log P: 1.0472625
• Molar Refractivity: 45.3949 cm^3
• Polarizability: 17.116375 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%