1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 113560
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n1(c2c(cn1)c(ncn2)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc2c1ncnc2O
• InChI: InChI=1S/C12H10N4O/c1-8-3-2-4-9(5-8)16-11-10(6-15-16)12(17)14-7-13-11/h2-7H,1H3,(H,13,14,17)
• InChIKey: SOGRRZBOUJOGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-ol
• Synonyms: 1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD04971630
• PubChem SID: 162098936
• PubChem CID: 2049311

CALCULATED PROPERTIES

• Acid pKa: 12.09925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3261068
• LogD (pH = 7.4): 2.3261976
• Log P: 2.3262074
• Molar Refractivity: 64.6999 cm^3
• Polarizability: 24.838427 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.43153

Product Information

• Purity: 95+%