6-(chloromethyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 260970
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: c12c(c(=O)[nH]c(n2)CCl)cnn1c1ccccc1
• Canonical SMILES: ClCc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C12H9ClN4O/c13-6-10-15-11-9(12(18)16-10)7-14-17(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,18)
• InChIKey: DGCZUQOJUUFWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(chloromethyl)-1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-(chloromethyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD07348761
• PubChem SID: 164316880
• PubChem CID: 8009262

CALCULATED PROPERTIES

• Acid pKa: 8.94481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4857557
• LogD (pH = 7.4): 1.4750903
• Log P: 1.4858938
• Molar Refractivity: 69.7581 cm^3
• Polarizability: 25.757717 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%