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

• ChemBase ID: 113559
• Molecular Formular: C11H7ClN4O
• Molecular Mass: 246.65248
• Monoisotopic Mass: 246.03083854
• SMILES: n1(c2c(cn1)c(ncn2)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc2c1ncnc2O
• InChI: InChI=1S/C11H7ClN4O/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
• InChIKey: MHFVAIHAHMEWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5334-29-2
• MDL Number: MFCD04971629
• PubChem SID: 162098427
• PubChem CID: 219734

CALCULATED PROPERTIES

• Acid pKa: 12.099261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4167302
• LogD (pH = 7.4): 2.416821
• Log P: 2.4168308
• Molar Refractivity: 64.4635 cm^3
• Polarizability: 24.937382 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.68853

Product Information

• Purity: 95+%