Eprosartan mesylate (CHEM017896)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:43:22 UTC
Update Date2016-11-09 01:15:41 UTC
Accession NumberCHEM017896
Identification
Common NameEprosartan mesylate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonateChEBI
(e)-alpha-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonateChEBI
Eprosartan mesylateChEBI
TevetenChEBI
(e)-2-Butyl-1-(p-carboxybenzyl)-a-2-thenylimidazole-5-acrylate, monomethanesulfonateGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-a-2-thenylimidazole-5-acrylate, monomethanesulphonateGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-a-2-thenylimidazole-5-acrylic acid, monomethanesulfonic acidGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-a-2-thenylimidazole-5-acrylic acid, monomethanesulphonic acidGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylate, monomethanesulfonateGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylate, monomethanesulphonateGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulfonic acidGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid, monomethanesulphonic acidGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-α-2-thenylimidazole-5-acrylate, monomethanesulfonateGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-α-2-thenylimidazole-5-acrylate, monomethanesulphonateGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-α-2-thenylimidazole-5-acrylic acid, monomethanesulfonic acidGenerator
(e)-2-Butyl-1-(p-carboxybenzyl)-α-2-thenylimidazole-5-acrylic acid, monomethanesulphonic acidGenerator
(e)-a-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoate monomethanesulfonateGenerator
(e)-a-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoate monomethanesulphonateGenerator
(e)-a-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonic acidGenerator
(e)-a-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulphonic acidGenerator
(e)-alpha-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoate monomethanesulfonateGenerator
(e)-alpha-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoate monomethanesulphonateGenerator
(e)-alpha-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonic acidGenerator
(e)-alpha-((2-Butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulphonic acidGenerator
(e)-Α-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoate monomethanesulfonateGenerator
(e)-Α-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoate monomethanesulphonateGenerator
(e)-Α-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulfonic acidGenerator
(e)-Α-((2-butyl-1-((4-carboxyphenyl)methyl)-1H-imidazol-5-yl)methylene)-2-thiophenepropanoic acid monomethanesulphonic acidGenerator
Eprosartan mesylic acidGenerator
Eprosartan methanesulfonic acidGenerator
Eprosartan methanesulphonateGenerator
Eprosartan methanesulphonic acidGenerator
SK And F 108566MeSH
EprosartanMeSH
Chemical FormulaC24H28N2O7S2
Average Molecular Mass520.620 g/mol
Monoisotopic Mass520.134 g/mol
CAS Registry Number144143-96-4
IUPAC Name4-({2-butyl-5-[(1E)-2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid; methanesulfonic acid
Traditional Nameeprosartan; methanesulfonic acid
SMILESCS(O)(=O)=O.[H]\C(=C(\CC1=CC=CS1)C(O)=O)C1=CN=C(CCCC)N1CC1=CC=C(C=C1)C(O)=O
InChI IdentifierInChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;
InChI KeyDJSLTDBPKHORNY-XMMWENQYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • 1,2,5-trisubstituted-imidazole
  • Benzoyl
  • Imidazolyl carboxylic acid derivative
  • Trisubstituted imidazole
  • Dicarboxylic acid or derivatives
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Thiophene
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
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 Solubility0.0087 g/LALOGPS
logP3.57ALOGPS
logP3.8ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.63ChemAxon
pKa (Strongest Basic)6.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity117.02 m³·mol⁻¹ChemAxon
Polarizability45.22 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-8a2769c57f19706f614cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000090000-8a2769c57f19706f614cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000090000-8a2769c57f19706f614cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-5f43cf1ccaa1676bde38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000090000-5f43cf1ccaa1676bde38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000090000-5f43cf1ccaa1676bde38Spectrum
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 IDDBSALT000927
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID48409
PubChem Compound ID5282474
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available