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CAS No 535-83-1 , 1-methylpyridin-1-ium-3-carboxylate

  • Name: 1-methylpyridin-1-ium-3-carboxylate
  • Synonyms: Trigenolline; Trigonellin; Betain nicotinate; Coffearin; Coffearine; Gynesine; N-Methylnicotinate;1-methylpyridin-1-ium-3-carboxylate;Caffearine;
  • CAS Registry Number:
  • Melting Point: 260°C (dec.)
  • Flash Point: °C
  • Boiling Point: °Cat760mmHg
  • Density: g/cm3
  • Refractive index: 1.554
  • Safety Statements: Low toxicity by ingestion and subcutaneous routes. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
  • Flash Point: °C
  • EINECS: 208-620-5
  • Molecular Weight: 137.13598
  • InchiKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
  • InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
  • Molecular Formula: C7H7NO2
  • Molecular Structure:CAS No:535-83-1 1-methylpyridin-1-ium-3-carboxylate

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535-83-1 1-methylpyridinio-3-carboxylate

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535-83-1 TRIGONELLIN HYDROCHLORIDE

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References of 1-methylpyridin-1-ium-3-carboxylate
Title: Trigonelline
CAS Registry Number: 535-83-1
CAS Name: 3-Carboxy-1-methylpyridinium inner salt
Synonyms: nicotinic acid N-methylbetaine; coffearine; caffearine; gynesine; trigenolline
Molecular Formula: C7H7NO2
Molecular Weight: 137.14
Percent Composition: C 61.31%, H 5.14%, N 10.21%, O 23.33%
Literature References: In seeds of Trigonella foenumgraecum L., Leguminosae, in coffee beans, in seeds of Strophanthus spp, Apocynaceae and of Cannabis sativa L., Moraceae, in seeds of many other plants; also in sea urchin, Arabacia pustulosa, and in jellyfish, Velella spirans. Excreted in urine after taking nicotinic acid: Ackermann, Z. Biol. 59, 17 (1912). Isoln from normal urine: Linnewah, Renwein, Z. Physiol. Chem. 207, 48 (1932); 209, 110 (1932). Syntheses: Turnau, Monatsh. Chem. 26, 551 (1905); Sarett et al., J. Biol. Chem. 135, 483 (1940); Green, Tong, J. Am. Chem. Soc. 78, 4896 (1956); Kosower, Patton, J. Org. Chem. 26, 1318 (1961). Toxicity study: Brazda, Coulson, Proc. Soc. Exp. Biol. Med. 62, 19 (1946).
 
Derivative Type: Monohydrate
Properties: Crystals from ethanol, mp 230-233°. Salty taste. Very sol in water; sol in alcohol. Practically insol in ether, chloroform. LD50 s.c. in rats: 5.0 g/kg (Brazda, Coulson).
Melting point: mp 230-233°
Toxicity data: LD50 s.c. in rats: 5.0 g/kg (Brazda, Coulson)
 
Derivative Type: Hydrochloride
Molecular Formula: C7H7NO2.HCl
Molecular Weight: 173.60
Percent Composition: C 48.43%, H 4.64%, N 8.07%, O 18.43%, Cl 20.42%
Properties: Crystals from 90% alcohol, mp 258-259°. Very sol in water; slightly in alcohol. Practically insol in ether, benzene.
Melting point: mp 258-259°