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

• ChemBase ID: 239932
• Molecular Formular: C12H9ClN4O
• Molecular Mass: 260.67906
• Monoisotopic Mass: 260.04648861
• SMILES: n1(c2c(cn1)c(ncn2)O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc2c1ncnc2O
• InChI: InChI=1S/C12H9ClN4O/c13-9-3-1-8(2-4-9)6-17-11-10(5-16-17)12(18)15-7-14-11/h1-5,7H,6H2,(H,14,15,18)
• InChIKey: JOZFGNICYPCSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03693663
• PubChem SID: 164295842
• PubChem CID: 930662

CALCULATED PROPERTIES

• Acid pKa: 12.148185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4832227
• LogD (pH = 7.4): 2.4833362
• Log P: 2.4833455
• Molar Refractivity: 79.6178 cm^3
• Polarizability: 26.04386 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.833

Product Information

• Purity: 95%