4-chloro-1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 113562
• Molecular Formular: C11H6Cl2N4
• Molecular Mass: 265.09814
• Monoisotopic Mass: 263.99695157
• SMILES: n1(c2c(cn1)c(ncn2)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc2c1ncnc2Cl
• InChI: InChI=1S/C11H6Cl2N4/c12-7-1-3-8(4-2-7)17-11-9(5-16-17)10(13)14-6-15-11/h1-6H
• InChIKey: PVDCVYNCXXQMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5334-59-8
• MDL Number: MFCD03030407
• PubChem SID: 162099271
• PubChem CID: 219769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9463022
• LogD (pH = 7.4): 2.9501116
• Log P: 2.9501605
• Molar Refractivity: 68.0352 cm^3
• Polarizability: 26.279797 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.58853

Product Information

• Purity: 95+%