1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115127
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: c12c(cnn1C(C)(C)C)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1cnn2C(C)(C)C
• InChI: InChI=1S/C9H12N4O/c1-9(2,3)13-7-6(4-12-13)8(14)11-5-10-7/h4-5H,1-3H3,(H,10,11,14)
• InChIKey: ZZRIVNFFUGROHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-tert-butyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-tert-butyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one; 1-tert-butyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11207433
• PubChem SID: 162101277
• PubChem CID: 33676556

CALCULATED PROPERTIES

• Acid pKa: 9.539106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29581654
• LogD (pH = 7.4): 0.2930708
• Log P: 0.2958525
• Molar Refractivity: 64.8617 cm^3
• Polarizability: 19.13029 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Partition Coefficient: 0.28653
• Hydrophobicity(logP): 0.033

Product Information

• Purity: 95%; 95+%