Clomethiazole ethane-1,2-disulfonate supplier

Name
clomethiazole ethane-1,2-disulfonate
EINECS 217-483-0
CAS No. 1867-58-9
Density 1.218 g/cm³
Solubility
Melting Point 124°
Formula 2C₆H₈ClNS·C₂H₆O₆S₂
Boiling Point 751 °C at 760 mmHg
Molecular Weight 513.51
Flash Point 408 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-(2-Chloroethyl)-4-methylthiazole ethanedisulfonate (2:1);5-(2-chloroethyl)-4-methyl-1,3-thiazole; ethane-1,2-disulfonic acid;Clomethiazole ethanedisulfonate;Clomethiazole edisylate;Ethane-1,2-disulphonic acid, compound with 5-(2-chloroethyl)-4-methylthiazole (1:2);Hemithiamine;1,2-Ethanedisulfonic acid,compd. with 5-(2-chloroethyl)-4-methylthiazole (1:2);Chlormethiazole ethanedisulfonate;Chlormethiazole edisylate;Chlormethiazole ethandisulfonate;Heminevrin;Ethane-1,2-disulfonic acid - 5-(2-chloroethyl)-4-methyl-1,3-thiazole (1:2);
PSA 207.76000
LogP 5.38920

Clomethiazole ethane-1,2-disulfonate Specification

The Thiazole, 5-(2-chloroethyl)-4-methyl-, ethanedisulfonate (2:1), with the CAS registry number 1867-58-9, is also known as 1,2-Ethanedisulfonic acid,compd. with 5-(2-chloroethyl)-4-methylthiazole (1:2). Its EINECS number is 217-483-0. This chemical's molecular formula is 2C₆H₈ClNS·C₂H₆O₆S₂ and molecular weight is 513.51. What's more, its systematic name is ethane-1,2-disulfonic acid - 5-(2-chloroethyl)-4-methyl-1,3-thiazole (1:2). Its classification codes are: (1)Central Nervous System Agents; (2)Central Nervous System Depressants; (3)Drug / Therapeutic Agent; (4)Human Data; (5)Hypnotics and Sedatives. It is used in therapy of delirium tremens.

Physical properties of Thiazole, 5-(2-chloroethyl)-4-methyl-, ethanedisulfonate (2:1) are: (1)ACD/LogP: -3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -8; (4)ACD/LogD (pH 7.4): -8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 103.5 Å²; (13)Flash Point: 408 °C; (14)Enthalpy of Vaporization: 114.86 kJ/mol; (15)Boiling Point: 751 °C at 760 mmHg; (16)Vapour Pressure: 1.07E-23 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCc1scnc1C.O=S(=O)(O)CCS(=O)(=O)O.ClCCc1scnc1C
(2)Std. InChI: InChI=1S/2C6H8ClNS.C2H6O6S2/c2*1-5-6(2-3-7)9-4-8-5;3-9(4,5)1-2-10(6,7)8/h2*4H,2-3H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)
(3)Std. InChIKey: WFVBVWRCFZCWJU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	380mg/kg (380mg/kg)	BEHAVIORAL: SLEEP	Farmakologiya i Toksikologiya Vol. 25, Pg. 657, 1962.
mouse	LD50	intravenous	150mg/kg (150mg/kg)		Acta Pharmaceutica Suecica. Vol. 4, Pg. 269, 1967.
mouse	LD50	oral	835mg/kg (835mg/kg)		Acta Pharmaceutica Suecica. Vol. 4, Pg. 269, 1967.
mouse	LD50	subcutaneous	620mg/kg (620mg/kg)		Acta Pharmaceutica Suecica. Vol. 4, Pg. 269, 1967.
women	TDLo	intravenous	1560mg/kg/4D- (1560mg/kg)	BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Intensive Care Medicine. Vol. 10, Pg. 315, 1984.

Product Name

clomethiazole ethane-1,2-disulfonate

Clomethiazole ethane-1,2-disulfonate Specification

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