CHEBI:31268 - benzyl nicotinate

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ChEBI Name benzyl nicotinate
ChEBI ID CHEBI:31268
Definition A benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C13H11NO2
Net Charge 0
Average Mass 213.232
Monoisotopic Mass 213.07898
InChI InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKey KVYGGMBOZFWZBQ-UHFFFAOYSA-N
SMILES C=1C=C(C=NC1)C(OCC2=CC=CC=C2)=O
Roles Classification
Application(s): vasodilator agent
A drug used to cause dilation of the blood vessels.
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ChEBI Ontology
Outgoing 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 Sources
3-pyridinecarboxylic acid phenylmethyl ester ChemIDplus
benzyl pyridine-3-carboxylate ChemIDplus
nicotinic acid benzyl ester ChemIDplus
phenylmethyl 3-pyridinecarboxylate ChemIDplus
Brand Names Sources
Pycaril ChemIDplus
Pykaryl ChemIDplus
Rubriment ChemIDplus
Manual Xrefs Databases
0OM PDBeChem
3379 DrugCentral
C12865 KEGG COMPOUND
D01419 KEGG DRUG
GB817103 Patent
WO2007044902 Patent
View more database links
Registry Numbers Types Sources
159169 Reaxys Registry Number Reaxys
94-44-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
16526902 PubMed citation Europe PMC
16967307 PubMed citation Europe PMC
18472233 PubMed citation Europe PMC
20582189 PubMed citation Europe PMC
21445772 PubMed citation Europe PMC
24786192 PubMed citation Europe PMC
25741402 PubMed citation Europe PMC
26333062 PubMed citation Europe PMC
7389748 PubMed citation Europe PMC
Last Modified
22 February 2017