CAS No.497-30-3,L-(+)-ERGOTHIONEINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	497-30-3
Name:	L-(+)-ERGOTHIONEINE
Article Data:	15

Formula:	C₉H₁₅N₃O₂S
Molecular Weight:	229.303
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;
EINECS:	207-843-5
Density:	1.2541 (rough estimate)
Melting Point:	275-277 °C (dec.)
Appearance:	White solid
PSA:	100.97000
LogP:	0.77420

Synthetic route

: potassium thiocyanate

: C8H16N2O3

: 497-30-3
ergothioneine

Conditions

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

: 497-30-3
ergothioneine

: 33605-54-8
L-ergothioneine disulfide

Conditions

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

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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