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CHEBI:31268 - benzyl nicotinate

ChEBI IDCHEBI:31268
ChEBI Namebenzyl nicotinate
Stars
DefinitionA benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient.
Last Modified22 February 2017
DownloadsMolfile
FormulaC13H11NO2
Net Charge0
Average Mass213.236
Monoisotopic Mass213.07898
SMILESO=C(OCc1ccccc1)c1cccnc1
InChIInChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyKVYGGMBOZFWZBQ-UHFFFAOYSA-N
Roles Classification
Application:
vasodilator agent  A drug used to cause dilation of the blood vessels.
ChEBI Ontology
Outgoing Relation(s)
benzyl nicotinate (CHEBI:31268) has functional parent nicotinic acid (CHEBI:15940)
benzyl nicotinate (CHEBI:31268) has role vasodilator agent (CHEBI:35620)
benzyl nicotinate (CHEBI:31268) is a benzyl ester (CHEBI:90628)
IUPAC Name 
benzyl nicotinate
Synonyms  Source
3-pyridinecarboxylic acid phenylmethyl esterChemIDplus
phenylmethyl 3-pyridinecarboxylateChemIDplus
benzyl pyridine-3-carboxylateChemIDplus
nicotinic acid benzyl esterChemIDplus
Brand Names  Source
RubrimentChemIDplus
PycarilChemIDplus
PykarylChemIDplus
Manual XrefsDatabases
C12865KEGG COMPOUND
D01419KEGG DRUG
GB817103Patent
0OMPDBeChem
WO2007044902Patent
3379DrugCentral
Registry NumbersSources
Reaxys:159169Reaxys
CAS:94-44-0KEGG COMPOUND
CAS:94-44-0ChemIDplus
Citations