4-chloro-1-(3,5-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 248593
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: n1(c2c(cn1)c(ncn2)Cl)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1ncnc2Cl
• InChI: InChI=1S/C13H11ClN4/c1-8-3-9(2)5-10(4-8)18-13-11(6-17-18)12(14)15-7-16-13/h3-7H,1-2H3
• InChIKey: IFYKTCBGIXRDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(3,5-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-1-(3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidine
• Synonyms: 4-chloro-1-(3,5-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD06660833
• PubChem SID: 164304503
• PubChem CID: 4962119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3691013
• LogD (pH = 7.4): 3.3729098
• Log P: 3.3729584
• Molar Refractivity: 73.3128 cm^3
• Polarizability: 27.936888 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.598

Product Information

• Purity: 95%