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

• ChemBase ID: 266447
• Molecular Formular: C9H11ClN4O
• Molecular Mass: 226.66284
• Monoisotopic Mass: 226.06213867
• SMILES: c12c(c(=O)[nH]c(n1)Cl)cnn2C(C)(C)C
• Canonical SMILES: CC(n1ncc2c1nc(Cl)[nH]c2=O)(C)C
• InChI: InChI=1S/C9H11ClN4O/c1-9(2,3)14-6-5(4-11-14)7(15)13-8(10)12-6/h4H,1-3H3,(H,12,13,15)
• InChIKey: OOUXWYRIBKVRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040011
• PubChem SID: 164322357
• PubChem CID: 47002700

CALCULATED PROPERTIES

• Acid pKa: 7.647311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3485483
• LogD (pH = 7.4): 1.1836897
• Log P: 1.351278
• Molar Refractivity: 70.0652 cm^3
• Polarizability: 21.047064 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%