6-chloro-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 274373
• Molecular Formular: C11H7ClN4O
• Molecular Mass: 246.65248
• Monoisotopic Mass: 246.03083854
• SMILES: c12c(c(=O)[nH]c(n1)Cl)cnn2c1ccccc1
• Canonical SMILES: Clc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C11H7ClN4O/c12-11-14-9-8(10(17)15-11)6-13-16(9)7-4-2-1-3-5-7/h1-6H,(H,14,15,17)
• InChIKey: GMXPVUMJGVSVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917258
• PubChem SID: 164330283
• PubChem CID: 223710

CALCULATED PROPERTIES

• Acid pKa: 7.62591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9524094
• LogD (pH = 7.4): 1.7811599
• Log P: 1.9552767
• Molar Refractivity: 65.7179 cm^3
• Polarizability: 23.948725 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%