Bufexamac (CHEM018274)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:07:24 UTC
Update Date2016-11-09 01:15:46 UTC
Accession NumberCHEM018274
Identification
Common NameBufexamac
ClassSmall Molecule
DescriptionA hydroxamic acid derived from phenylacetamide in which the benzene moiety is substituted at C-4 by a butoxy group. It has anti-inflammatory, analgesic, and antipyretic properties.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(p-Butoxyphenyl)-acetohydroxamic acidChEBI
4-Butoxy-N-hydroxybenzeneacetamideChEBI
4-Butoxyphenylacetohydroxamic acidChEBI
Acide p-butoxyphenylacethydroxamiqueChEBI
BufexamacoChEBI
BufexamacumChEBI
Bufexamic acidChEBI
p-Butoxyphenylacetohydroxamic acidChEBI
AndermKegg
2-(p-Butoxyphenyl)-acetohydroxamateGenerator
4-ButoxyphenylacetohydroxamateGenerator
BufexamateGenerator
p-ButoxyphenylacetohydroxamateGenerator
AllergipuranMeSH
Bioglan brand OF bufexamacMeSH
Bufexamac scheurich brandMeSH
Sanofi synthelabo brand OF bufexamacMeSH
Whitehall brand OF bufexamacMeSH
WindolMeSH
AHP brand OF bufexamacMeSH
Bufexamac-ratiopharmMeSH
DroxarylMeSH
MalipuranMeSH
Scheurich brand OF bufexamacMeSH
P Butoxyphenylacethydroxamic acidMeSH
Merck dura brand OF bufexamacMeSH
Bufexamac dermapharm brandMeSH
Bufexamac galenpharma brandMeSH
Bufexamac ratiopharmMeSH
Pfizer brand OF bufexamacMeSH
BufexamacMeSH
BufalMeSH
BufedermMeSH
Bufexamac ratiopharm brandMeSH
Dermapharm brand OF bufexamacMeSH
JomaxMeSH
ParadermMeSH
P-Butoxyphenylacethydroxamic acidMeSH
Bufexamac ahp brandMeSH
Bufexamac pfizer brandMeSH
Pierre fabre brand OF bufexamacMeSH
Bufexamac bioglan brandMeSH
Bufexamac whitehall brandMeSH
BufexamacratiopharmMeSH
GALENpharma brand OF bufexamacMeSH
ParfenacMeSH
DuradermalMeSH
Ratiopharm brand OF bufexamacMeSH
Chemical FormulaC12H17NO3
Average Molecular Mass223.272 g/mol
Monoisotopic Mass223.121 g/mol
CAS Registry Number2438-72-4
IUPAC NameN-hydroxy2-(4-butoxyphenyl)ethanimidic acid
Traditional Namejomax
SMILESCCCCOC1=CC=C(CC(O)=NO)C=C1
InChI IdentifierInChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
InChI KeyMXJWRABVEGLYDG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetamides
Direct ParentPhenylacetamides
Alternative Parents
Substituents
  • Phenylacetamide
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Hydroxamic acid
  • Carboxylic acid derivative
  • Ether
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.17 g/LALOGPS
logP2.5ALOGPS
logP2.79ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
pKa (Strongest Basic)0.39ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.05 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.81 m³·mol⁻¹ChemAxon
Polarizability24.35 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-08mi-0920000000-e2854ce6292c5d0a1c8cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a4i-4910100000-7ff98d442e9aa0a2f64dSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-00di-1090000000-f24ae0d85b1376dd6695Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-00di-5390000000-1064111002b4036cfbbbSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0aor-7900000000-789660a43653a49880b8Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-066r-5900000000-91ae318ee7bf4a0c8ebbSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-4900000000-15c66804db050221c331Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-014i-3900000000-a41498b64629a3eda39cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0920000000-9e2d982e08339f818cf6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0bt9-0900000000-435c1f72113403e534faSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0900000000-9de68224c670d85b5621Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-0900000000-496edd1f1dfb18e3bc93Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-1900000000-3e269c82012ba53557c2Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0a4i-2900000000-80c7b8b429b26dfbbfc6Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-08mi-0920000000-e2854ce6292c5d0a1c8cSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-4910100000-7ff98d442e9aa0a2f64dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3790000000-4039782277746e9f762fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-3910000000-1551e839edb87240079dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-0b2e57d6765bd1d7de8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2790000000-a888ce6056e5f170d8f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cdm-7920000000-844caa547238084d9a5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-7900000000-dd69ba5273b008ba5b9fSpectrum
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 IDDB13346
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBufexamac
Chemspider IDNot Available
ChEBI ID31317
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=12635026
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=140084
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=14607020
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=18353041
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19093092
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21392031
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21429689
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21950459
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22828265
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22881467
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=2529420
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=2958428
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=3388925
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=350491
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=3555968
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=509935
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=7750277
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=9165205