4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 87303
• Molecular Formular: C6H4Cl2N4
• Molecular Mass: 203.02876
• Monoisotopic Mass: 201.98130151
• SMILES: n1cc2c(nc(nc2Cl)Cl)n1C
• Canonical SMILES: Clc1nc(Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C6H4Cl2N4/c1-12-5-3(2-9-12)4(7)10-6(8)11-5/h2H,1H3
• InChIKey: TYMWHTJGWKSXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4,6-dichloro-1-methylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4,6-Dichloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 98141-42-5
• MDL Number: MFCD09750213
• PubChem SID: 162074413
• PubChem CID: 222247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5967026
• LogD (pH = 7.4): 1.5967076
• Log P: 1.5967077
• Molar Refractivity: 59.2707 cm^3
• Polarizability: 18.021925 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.969

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%