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Substance Name: Benzyl nicotinate [JAN]
RN: 94-44-0
UNII: S497LCF9C9
InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H11-N-O2

Molecular Weight

  • 213.2349
 
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Names and Synonyms

Name of Substance

  • 3-Pyridinecarboxylic acid, phenylmethyl ester
  • Benzyl nicotinate
  • Benzyl nicotinate [JAN]
  • Nicotinic acid benzyl ester
  • Phenylmethyl 3-pyridinecarboxylate

Synonyms

  • 3-Pyridinecarboxylic acid, phenylmethyl ester
  • 5-22-02-00062 (Beilstein Handbook Reference)
  • Benzyl nicotinate
  • Benzyl pyridine-3-carboxylate
  • Benzylis nicotinas
  • BRN 0159169
  • EINECS 202-332-3
  • Estru benzylowego kwasu nikotynowego
  • Estru benzylowego kwasu nikotynowego [Polish]
  • Niacin benzyl ester
  • Nicotinic acid, benzyl ester
  • Nicotinsaeurebenzylester
  • Pycaril
  • Pykaryl
  • Pyridin-3-carbonsaeurebenzylester
  • Rubriment
  • UNII-S497LCF9C9

Systematic Names

  • 3-Pyridinecarboxylic acid, phenylmethyl ester
  • Benzyl nicotinate
  • Nicotinic acid, benzyl ester

Registry Numbers

CAS Registry Number

  • 94-44-0

FDA UNII

  • S497LCF9C9

System Generated Number

  • 0000094440

Structure Descriptors

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

c1(C(OCc2ccccc2)=O)cccnc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   Pharmazie. Vol. 11, Pg. 242, 1956.
mouse LD50 oral 2188mg/kg (2188mg/kg)   Bromatologia i Chemia Toksykologiczna. Vol. 12, Pg. 79, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.4 (none)   EXP
Water Solubility 333 mg/L 25 EST
Vapor Pressure 1.16E-04 mm Hg 25 EST
Henry's Law Constant 3.67E-09 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.46E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.