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

• ChemBase ID: 275966
• Molecular Formular: C12H8Cl2N4
• Molecular Mass: 279.12472
• Monoisotopic Mass: 278.01260164
• SMILES: c12n(ncc1c(nc(n2)CCl)Cl)c1ccccc1
• Canonical SMILES: ClCc1nc(Cl)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C12H8Cl2N4/c13-6-10-16-11(14)9-7-15-18(12(9)17-10)8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: ZOANCJOAKNNRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(chloromethyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-(chloromethyl)-1-phenylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4-chloro-6-(chloromethyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD20233449
• PubChem SID: 164331876
• PubChem CID: 54593937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.432989
• LogD (pH = 7.4): 3.4329917
• Log P: 3.4329917
• Molar Refractivity: 72.608 cm^3
• Polarizability: 28.079805 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%