4-chloro-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 260190
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: c12n(ncc1c(nc(n2)C)Cl)c1ccccc1
• Canonical SMILES: Cc1nc(Cl)c2c(n1)n(nc2)c1ccccc1
• InChI: InChI=1S/C12H9ClN4/c1-8-15-11(13)10-7-14-17(12(10)16-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: MYSCWILCMCCGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-1-phenylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4-chloro-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD07364433
• PubChem SID: 164316100
• PubChem CID: 11032125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8558085
• LogD (pH = 7.4): 2.855811
• Log P: 2.855811
• Molar Refractivity: 67.8548 cm^3
• Polarizability: 26.170725 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.099

Product Information

• Purity: 95%