1-(2-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115128
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c12n(ncc1c(=O)[nH]cn2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1nc[nH]c2=O
• InChI: InChI=1S/C12H10N4O/c1-8-4-2-3-5-10(8)16-11-9(6-15-16)12(17)14-7-13-11/h2-7H,1H3,(H,13,14,17)
• InChIKey: HJCRMBPAGYFMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-methylphenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11205130; MFCD09250835
• PubChem SID: 162099867
• PubChem CID: 16462965

CALCULATED PROPERTIES

• Acid pKa: 9.516694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4132355
• LogD (pH = 7.4): 1.4103441
• Log P: 1.4132727
• Molar Refractivity: 65.5556 cm^3
• Polarizability: 23.831007 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.02653
• Hydrophobicity(logP): 1.76

Product Information

• Purity: 95%; 95+%