1-[(2,4-dichlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-ol

• ChemBase ID: 239930
• Molecular Formular: C12H8Cl2N4O
• Molecular Mass: 295.12412
• Monoisotopic Mass: 294.00751626
• SMILES: n1(c2c(cn1)c(ncn2)O)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1ncc2c1ncnc2O
• InChI: InChI=1S/C12H8Cl2N4O/c13-8-2-1-7(10(14)3-8)5-18-11-9(4-17-18)12(19)16-6-15-11/h1-4,6H,5H2,(H,15,16,19)
• InChIKey: NBGZIYOCPHNYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-ol
• IUPAC Traditional name: 1-[(2,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-ol
• Synonyms: 1-[(2,4-dichlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD01038808
• PubChem SID: 164295840
• PubChem CID: 16637171

CALCULATED PROPERTIES

• Acid pKa: 12.148113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0872676
• LogD (pH = 7.4): 3.087381
• Log P: 3.0873902
• Molar Refractivity: 84.4226 cm^3
• Polarizability: 27.967659 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%