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

• ChemBase ID: 263587
• Molecular Formular: C12H8Cl2N4
• Molecular Mass: 279.12472
• Monoisotopic Mass: 278.01260164
• SMILES: c12n(ncc1c(nc(n2)C)Cl)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc2c1nc(C)nc2Cl
• InChI: InChI=1S/C12H8Cl2N4/c1-7-16-11(14)10-6-15-18(12(10)17-7)9-4-2-3-8(13)5-9/h2-6H,1H3
• InChIKey: KMFDGVHYBNQJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11544228
• PubChem SID: 164319497
• PubChem CID: 43332325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4199965
• LogD (pH = 7.4): 3.4199994
• Log P: 3.4199994
• Molar Refractivity: 72.6596 cm^3
• Polarizability: 28.049623 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%