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

• ChemBase ID: 263788
• Molecular Formular: C12H8ClFN4
• Molecular Mass: 262.6701232
• Monoisotopic Mass: 262.04215218
• SMILES: c12n(ncc1c(nc(n2)C)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1nc(C)nc2Cl
• InChI: InChI=1S/C12H8ClFN4/c1-7-16-11(13)10-6-15-18(12(10)17-7)9-4-2-8(14)3-5-9/h2-6H,1H3
• InChIKey: VJKFLLUUIHIJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(4-fluorophenyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-1-(4-fluorophenyl)-6-methylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4-chloro-1-(4-fluorophenyl)-6-methyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD11544225
• PubChem SID: 164319698
• PubChem CID: 43332323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.002779
• LogD (pH = 7.4): 3.0027819
• Log P: 3.0027819
• Molar Refractivity: 68.0712 cm^3
• Polarizability: 25.851133 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.836

Product Information

• Purity: 95%