6-chloro-N-(4-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 114659
• Molecular Formular: C12H9Cl2N5
• Molecular Mass: 294.13936
• Monoisotopic Mass: 293.02350067
• SMILES: c12c(c(nc(n1)Cl)Nc1ccc(Cl)cc1)cnn2C
• Canonical SMILES: Clc1ccc(cc1)Nc1nc(Cl)nc2c1cnn2C
• InChI: InChI=1S/C12H9Cl2N5/c1-19-11-9(6-15-19)10(17-12(14)18-11)16-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,16,17,18)
• InChIKey: QRGSBPAYQWSHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-Chloro-N-(4-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11518856
• PubChem SID: 162100648
• PubChem CID: 27368995

CALCULATED PROPERTIES

• Acid pKa: 14.849204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.410849
• LogD (pH = 7.4): 3.410913
• Log P: 3.4109137
• Molar Refractivity: 87.0091 cm^3
• Polarizability: 28.581291 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.68353

Product Information

• Purity: 95+%