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

• ChemBase ID: 239476
• Molecular Formular: C12H8BrClN4
• Molecular Mass: 323.57572
• Monoisotopic Mass: 321.96208596
• SMILES: c12n(ncc1c(nc(n2)C)Cl)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1ncc2c1nc(C)nc2Cl
• InChI: InChI=1S/C12H8BrClN4/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: JYOAZOBBWXPAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12076288
• PubChem SID: 164295386
• PubChem CID: 43542730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6275542
• LogD (pH = 7.4): 3.6275568
• Log P: 3.627557
• Molar Refractivity: 75.4776 cm^3
• Polarizability: 28.953537 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.556

Product Information

• Purity: 95%