4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid

• ChemBase ID: 133508
• Molecular Formular: C24H26N2O6
• Molecular Mass: 438.47304
• Monoisotopic Mass: 438.17908656
• SMILES: CCCCC1(C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)COC(=O)CCC(=O)O
• Canonical SMILES: CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
• InChIKey: ONWXNHPOAGOMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
• IUPAC Traditional name: flogos
• Synonyms: 4-Butyl-4-(hydroxymethyl)-1,2-diphenyl-3,5-pyrazolidinedione hydrogen succinate (ester); Suxibuzone; suxibuzone

Database IDs

• CAS Number: 27470-51-5
• EC Number: 248-477-6
• MDL Number: MFCD00079562
• PubChem SID: 24899658; 162227785
• PubChem CID: 5362

CALCULATED PROPERTIES

• Acid pKa: 3.6689992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8482761
• LogD (pH = 7.4): 0.35933086
• Log P: 3.6770291
• Molar Refractivity: 115.0788 cm^3
• Polarizability: 44.994987 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: WM9640000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

Sigma Aldrich - S5521

Biochem/physiol Actions
A prodrug of phenylbutazone.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. S5521.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.