1-(3-bromophenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 241297
• Molecular Formular: C12H9BrN4O
• Molecular Mass: 305.13006
• Monoisotopic Mass: 303.99597293
• SMILES: c12c(c(=O)[nH]c(n2)C)cnn1c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1ncc2c1nc(C)[nH]c2=O
• InChI: InChI=1S/C12H9BrN4O/c1-7-15-11-10(12(18)16-7)6-14-17(11)9-4-2-3-8(13)5-9/h2-6H,1H3,(H,15,16,18)
• InChIKey: OQCYRTXMSZFCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(3-bromophenyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(3-bromophenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD12076287
• PubChem SID: 164297207
• PubChem CID: 43542729

CALCULATED PROPERTIES

• Acid pKa: 9.272237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7172376
• LogD (pH = 7.4): 1.7121773
• Log P: 1.7173027
• Molar Refractivity: 72.6277 cm^3
• Polarizability: 26.73993 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%