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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
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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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,10H2InChIKey
KVYGGMBOZFWZBQ-UHFFFAOYSA-NSmiles
c1(C(OCc2ccccc2)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.