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

• ChemBase ID: 113564
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n1(c2c(cn1)c(ncn2)Cl)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc2c1ncnc2Cl
• InChI: InChI=1S/C12H9ClN4/c1-8-3-2-4-9(5-8)17-12-10(6-16-17)11(13)14-7-15-12/h2-7H,1H3
• InChIKey: DLHSWXBXKPTYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030405
• PubChem SID: 162099045
• PubChem CID: 2049314

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8556795
• LogD (pH = 7.4): 2.8594882
• Log P: 2.8595371
• Molar Refractivity: 68.2716 cm^3
• Polarizability: 26.172401 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.33153

Product Information

• Purity: 95+%