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

• ChemBase ID: 246485
• Molecular Formular: C11H6ClFN4
• Molecular Mass: 248.6435432
• Monoisotopic Mass: 248.02650211
• SMILES: n1(c2c(cn1)c(ncn2)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1ncnc2Cl
• InChI: InChI=1S/C11H6ClFN4/c12-10-9-5-16-17(11(9)15-6-14-10)8-3-1-7(13)2-4-8/h1-6H
• InChIKey: GBKPQRDTVISISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660830
• PubChem SID: 164302395
• PubChem CID: 4737127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4849596
• LogD (pH = 7.4): 2.4887688
• Log P: 2.4888177
• Molar Refractivity: 63.4468 cm^3
• Polarizability: 24.09474 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.744

Product Information

• Purity: 95%