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

• ChemBase ID: 263685
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: c12c(c(=O)[nH]c(n2)C)cnn1c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc2c1nc(C)[nH]c2=O
• InChI: InChI=1S/C12H9ClN4O/c1-7-15-11-10(12(18)16-7)6-14-17(11)9-4-2-3-8(13)5-9/h2-6H,1H3,(H,15,16,18)
• InChIKey: FGNFLLALMJCHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11544235
• PubChem SID: 164319595
• PubChem CID: 43332338

CALCULATED PROPERTIES

• Acid pKa: 9.272233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5525296
• LogD (pH = 7.4): 1.5474693
• Log P: 1.5525947
• Molar Refractivity: 69.8097 cm^3
• Polarizability: 25.803219 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310 - 312°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%