Product Name

  • Name

    L-(+)-ERGOTHIONEINE

  • EINECS 207-843-5
  • CAS No. 497-30-3
  • Article Data15
  • CAS DataBase
  • Density 1.2541 (rough estimate)
  • Solubility
  • Melting Point 275-277 °C (dec.)
  • Formula C9H15N3O2S
  • Boiling Point
  • Molecular Weight 229.303
  • Flash Point
  • Transport Information
  • Appearance White solid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 497-30-3 (L-(+)-ERGOTHIONEINE)
  • Hazard Symbols
  • Synonyms 1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,hydroxide, inner salt, (S)-;Ammonium,[1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl]trimethyl-, hydroxide, inner salt,L-(+)- (8CI);1H-Imidazole-4-ethanaminium, a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, innersalt, (S)-;2-Mercapto-N,N-dimethylhistidine methyl ester betaine;2-Mercaptohistidine betaine;2-Mercaptohistidine trimethylbetaine;Ergothioneine;
  • PSA 100.97000
  • LogP 0.77420

Synthetic route

potassium thiocyanate

potassium thiocyanate

C8H16N2O3

C8H16N2O3

ergothioneine
497-30-3

ergothioneine

Conditions
ConditionsYield
Stage #1: potassium thiocyanate; C8H16N2O3 In water at 85 - 90℃;
Stage #2: With hydrogenchloride In ethanol; water at 30℃; Reagent/catalyst;		1.1 g
ergothioneine
497-30-3

ergothioneine

L-ergothioneine disulfide
33605-54-8

L-ergothioneine disulfide

Conditions
ConditionsYield
With formic acid; copper(II) sulfate at 25℃; for 0.5h;

1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, (aS)- Specification

The CAS register number of 1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, (aS)- is 497-30-3. It also can be called as 2-Mercaptohistidine trimethylbetaine and the IUPAC name about this chemical is 3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate. The molecular formula about this chemical is C9H15N3O2S and the molecular weight is 229.30. It belongs to the following product categories which include Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds and so on. This chemical is a natural molecule isolated from the rye ergot fungus and later identified in rat erythrocytes and liver and in numerous other animal tissues. Its antioxidizing properties may afford the compound therapeutic potential.

Physical properties about 1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, (aS)- are: (1)ACD/LogP: -3.07; (2)ACD/LogD (pH 5.5): -2.47; (3)ACD/LogD (pH 7.4): -2.47; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.03; (7)ACD/KOC (pH 7.4): 2.03; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 75.87 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N\C(=C/N1)C[C@@H](C([O-])=O)[N+](C)(C)C
(2)InChI: InChI=1/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
(3)InChIKey: SSISHJJTAXXQAX-ZETCQYMHBA
(4)Std. InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
(5)Std. InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-N

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