1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 239929
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n1(c2c(cn1)c(ncn2)O)Cc1ccccc1
• Canonical SMILES: Oc1ncnc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C12H10N4O/c17-12-10-6-15-16(11(10)13-8-14-12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,13,14,17)
• InChIKey: ASCMRDPFTNELIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 1-benzylpyrazolo[3,4-d]pyrimidin-4-ol
• Synonyms: 1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00795487
• PubChem SID: 164295839
• PubChem CID: 227519

CALCULATED PROPERTIES

• Acid pKa: 12.148185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8791782
• LogD (pH = 7.4): 1.8792915
• Log P: 1.8793008
• Molar Refractivity: 74.813 cm^3
• Polarizability: 24.159243 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%