Bufexamac

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Bufexamac are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Bufexamac?

The molecule Bufexamac presents a molecular formula of C12H17NO3 and its IUPAC name is 2-(4-butoxyphenyl)-N-hydroxyacetamide.

Bufexamac is a non-steroidal anti-inflammatory drug (NSAID) with anti-inflammatory, analgesic and antipyretic properties. It is used to treat various conditions such as rheumatoid arthritis, osteoarthritis, ankylosing spondylitis, gout, and pain. It works by inhibiting the production of prostaglandins, which are substances that play a role in pain and inflammation..

3D structure

Cartesian coordinates

Geometry of Bufexamac in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Bufexamac MXJWRABVEGLYDG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Bufexamac

 

Molecule descriptors

 
IUPAC name2-(4-butoxyphenyl)-N-hydroxyacetamide
InChI codeInChI=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
SMILESCCCCOc1ccc(CC(=O)NO)cc1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 2-(4-Butoxy-phenyl)-N-hydroxy-acetamide
  • 2-(4-Butoxyphenyl)-N-hydroxyacetamide
  • 2-(4-Butoxyphenyl)-N-hydroxyacetamide #
  • 2-(4-butoxyphenyl)acetohydroxamic acid
  • 2-(p-Butoxyphenyl)-acetohydroxamic acid
  • 2-(p-Butoxyphenyl)acetohydroxamic acid
  • 2438-72-4
  • 4-Butoxy-N-hydroxybenzeneacetamide
  • 4-Butoxyphenylacetohydroxamic acid
  • 4T3C38J78L
  • A4Z
  • A817259
  • AB00052252
  • AB00052252_19
  • AB00052252_20
  • AC-18729
  • ACETOHYDROXAMIC ACID, 2-(p-BUTOXYPHENYL)-
  • ACT07664
  • AS-12207
  • Acide p-butoxyphenylacethydroxamique
  • Anderm
  • B4179
  • BDBM50015144
  • BENZYLCHLOROACETYLCARBAMATE
  • BPBio1_000030
  • BRN 2646848
  • BSPBio_000026
  • Benzeneacetamide, 4-butoxy-N-hydroxy-
  • Bufessamac
  • Bufexamac
  • Bufexamac (JAN/INN)
  • Bufexamac 1.0 mg/ml in Acetonitrile
  • Bufexamac,(S)
  • Bufexamaco
  • Bufexamacum
  • Bufexamic acid
  • Butoxyphenylacethydroxamic Acid
  • C74254
  • CAA43872
  • CCG-39191
  • CP 1044
  • CP 1044 J3
  • CP-1044-J3
  • D01271
  • DB13346
  • DSSTox_CID_25368
  • DSSTox_GSID_45368
  • DSSTox_RID_80831
  • DivK1c_000108
  • Droxarol
  • Droxaryl
  • Epitope ID:180855
  • FT-0603607
  • Feximac
  • Flogicid
  • Flogocid N plastigel
  • GTPL7498
  • HMS1568B08
  • HMS1921B18
  • HMS2095B08
  • HMS2235I13
  • HMS3371K16
  • HMS3656H16
  • HMS3712B08
  • HMS3885K03
  • HMS500F10
  • HY-B0494
  • IDI1_000108
  • J-015485
  • J3
  • KBio1_000108
  • KBio2_002234
  • KBio2_004802
  • KBio2_007370
  • KBio3_001976
  • KBioGR_001593
  • KBioSS_002234
  • KSC-10-210
  • KSC-285-073-1
  • KSC-390-003
  • KUC105648N
  • KUC105648N-02
  • KUC105648N-03
  • MFCD00078936
  • ML392
  • MLS000028409
  • MLS001148632
  • Malipuran
  • Mofenar
  • NCGC00016611-01
  • NCGC00016611-02
  • NCGC00016611-03
  • NCGC00016611-04
  • NCGC00016611-05
  • NCGC00016611-06
  • NCGC00016611-07
  • NCGC00016611-09
  • NCGC00016611-10
  • NCGC00021813-03
  • NCGC00021813-04
  • NINDS_000108
  • NSC 758153
  • NSC-758153
  • NSC758153
  • Norfemac
  • Opera_ID_1503
  • Para-butoxyphenylacetohydroxamic acid
  • Paraderm
  • Parfenac
  • Parfenal
  • Pharmakon1600-01502003
  • Prestwick0_000243
  • Prestwick1_000243
  • Prestwick2_000243
  • Prestwick3_000243
  • Prestwick_676
  • Q412699
  • REGID_for_CID_2466
  • SBI-0051694.P002
  • SMR000058407
  • SPECTRUM1502003
  • SR-01000003067
  • SR-01000003067-3
  • SR-01000003067-4
  • SW196831-3
  • bufexamac
  • cid_2466
  • p-Butoxyphenylacetohydroxamic acid
  • s3023

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3871797
  • CAS-2438-72-4
  • UNII-4T3C38J78L
  • AKOS015895401
  • BRD-K36660044-001-15-0
  • DTXSID7045368
  • CHEMBL94394
  • CHEBI:31317
  • Tox21_110522
  • Tox21_110522_1
  • EINECS 219-451-1
  • SPBio_001353
  • SPBio_002245
  • SCHEMBL25215
  • Spectrum_001754
  • Spectrum2_001457
  • Spectrum3_000938
  • Spectrum4_001037
  • Spectrum5_001117

Physico-Chemical properties

IUPAC name2-(4-butoxyphenyl)-N-hydroxyacetamide
Molecular formulaC12H17NO3
Molecular weight223.268
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity60.86
LogP2.3
Topological polar surface area58.6

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.