4-(2H9)butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

• ChemBase ID: 176146
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: C1(C(=O)N(N(C1=O)c1ccccc1)c1ccc(cc1)O)CCCC
• Canonical SMILES: CCCCC1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
• InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₉)butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
• IUPAC Traditional name: 4-(^2H₉)butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
• Synonyms: 4-(Butyl-d9)-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione; 1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-(butyl-d9)pyrazolidine; Butapirone-d9; Californit-d9; Crovaril-d9; p-Hydroxyphenylbutazone-d9; Visubutina-d9; Oxyphenbutazone-d9

Database IDs

• CAS Number: 1189693-23-9
• PubChem SID: 164232056
• PubChem CID: 46782667

CALCULATED PROPERTIES

• Acid pKa: 4.8666587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1226108
• LogD (pH = 7.4): 1.8622944
• Log P: 3.8322325
• Molar Refractivity: 90.7392 cm^3
• Polarizability: 35.068523 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light-Yellow Solid
• Melting Point: 114-117°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - O876952

Labelled Oxyphenbutazone (O876950). Anti-inflammatory.

REFERENCES

• Yoshida, F., et al.: J. Med. Chem., 43, 2575 (2000)
• Chen, M., ET AL.: Pharm. Res., 18, 1645 (2000)
• Davis, A., et al.: Curr. Opin. Chem. Biol., 8, 378 (2000)
• Wang, J., ET AL.: Anal. Chim. Acta, 601, 156 (2000)