Phosphoric acid, monobutyl ester, compd. with 4-tetrapropylenebenzenamine (1:2) (CHEM013853)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:19:30 UTC
Update Date2016-11-09 01:14:52 UTC
Accession NumberCHEM013853
Identification
Common NamePhosphoric acid, monobutyl ester, compd. with 4-tetrapropylenebenzenamine (1:2)
ClassSmall Molecule
DescriptionA pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Phenyl-4-butyl-3,5-pyrazolidinedioneChEBI
2 FDBPChEBI
2-Phenyl-3,5-dihydroxy-4-butylpyrazolidineChEBI
4-Butyl-1-phenyl-3,5-dioxopyrazolidineChEBI
4-Butyl-1-phenyl-3,5-pyrazolidinedioneChEBI
MofebutazonaChEBI
MofebutazonumChEBI
MonazoneChEBI
MonophenylbutazoneChEBI
MophebutazoneChEBI
NabumetoneChEBI
MofebutazoneMeSH
Mofesal NMeSH
Monophenylbutazone, sodium saltMeSH
1-Phenyl-4-N-butyl-3,5-dioxopyrazolidineMeSH
Chemical FormulaC13H16N2O2
Average Molecular Mass232.283 g/mol
Monoisotopic Mass232.121 g/mol
CAS Registry Number68170-23-0
IUPAC Name4-butyl-3-hydroxy-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
Traditional Namemozol
SMILESCCCCC1C(O)=NN(C1=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)
InChI KeyREOJLIXKJWXUGB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Pyrazolidinone
  • 1,3-dicarbonyl compound
  • Pyrazolidine
  • Carboxylic acid hydrazide
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP1.53ALOGPS
logP3.07ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.61 m³·mol⁻¹ChemAxon
Polarizability25.17 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kbf-9550000000-ac601c69eb5b7fe709f7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1290000000-87f846d1fede9337231aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-030u-9840000000-30fd58f270c54b5ded3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-f51ae44c4883c3bd565eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0190000000-8d1836f3268ad95190b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9650000000-765dd1df8cb22f0cb6ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-ec885019f1617d304406Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-81d7d770f98dde50e824Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-2980000000-4277ecf30deadba3cfc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9100000000-11a985e2e79d8cd23b51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-662f7b5a22c8f359e512Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2490000000-d741bf936a3392a5d68dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9410000000-e68f7067e09669cdb019Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB13629
HMDB IDHMDB0254828
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMofebutazone
Chemspider ID15776
ChEBI ID76252
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1492846
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1547984
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1865336
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3092599
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=3092600
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3440938
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=3481307
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=3727816
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=3805210
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=4050150
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=6495891
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6519123
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7250143
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=7250148
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=8024638
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=8200720
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=8406274
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=8871264
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=9034692