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Thiamine chloride

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Name

Thiamine chloride

EINECS 200-425-3
CAS No. 59-43-8 Density 6 g/cm3
PSA 104.15000 LogP -1.80710
Solubility N/A Melting Point 125 °C
Formula C12H17ClN4OS Boiling Point N/A
Molecular Weight 337.273 Flash Point N/A
Transport Information N/A Appearance white fine powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59-43-8 (Thiamine chloride) Hazard Symbols N/A
Synonyms

VB1;Thiamine(8CI);Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chloride (9CI);Aneurine;Apatate Drape;Beivon;Bethiamin;Oryzanin;Thiacoat;Thiamin;Thiamine monochloride;Vitamin B1;Vitaneurin;thiamine;3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride;

Article Data 18

Thiamine chloride Synthetic route

67-03-8

Thiamine hydrochloride

59-43-8

vitamin B1

Conditions
ConditionsYield
With sodium hydroxide In ethanol100%
299-35-4

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-3H-thiazole-2-thione

59-43-8

vitamin B1

Conditions
ConditionsYield
(i) aq. H2O2, (ii) aq. HCl; Multistep reaction;
22580-38-7

3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-2-hydroxymethyl-4-methyl-thiazolium; chloride monohydrochloride

59-43-8

vitamin B1

Conditions
ConditionsYield
With hydrogenchloride
24912-08-1

[3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-3a-methyl-hexahydro-furo[2,3-d]thiazol-2-yl]-phenyl-methanone

59-43-8

vitamin B1

Conditions
ConditionsYield
With hydrogenchloride In ethanol; acetone Ambient temperature;
27350-85-2, 134876-54-3

2-(α-hydroxybenzyl)thiaminium chloride

A

93-58-3

benzoic acid methyl ester

B

59-43-8

vitamin B1

C

100-52-7

benzaldehyde

Conditions
ConditionsYield
With potassium hydroxide; oxygen In methanol Mechanism; and under aerobic conditions;
67-56-1

methanol

27350-85-2, 134876-54-3

2-(α-hydroxybenzyl)thiaminium chloride

A

93-58-3

benzoic acid methyl ester

B

59-43-8

vitamin B1

Conditions
ConditionsYield
With thymoquinone; sodium acetate; acetic acid Rate constant; var. conc. of quinone and buffer; var. quinones;
With oxygen; sodium acetate; acetic acid at 25℃; Mechanism; Rate constant;
95-02-3

5-(aminomethyl)-2-methylpyrimidin-4-amine

59-43-8

vitamin B1

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (i) aq. NaOH, H2S, EtOH, (ii) /BRN= 126861/, (iii) /BRN= 1854721/
2: aq. HCl / ethanol; acetone / Ambient temperature
View Scheme
59-43-8

vitamin B1

lithium 4,4,5,5,6,6-hexafluorodihydro-4H-1,3,2-dithiazine 1,1,3,3-tetraoxide

C12H17N4OS(1+)*2C3F6NO4S2(1-)*H(1+)

Conditions
ConditionsYield
With water In water at 20℃;90%
59-43-8

vitamin B1

90076-65-6

bis(trifluoromethane)sulfonimide lithium

C12H17N4OS(1+)*2C2F6NO4S2(1-)*H(1+)

Conditions
ConditionsYield
With water at 20℃;89%
59-43-8

vitamin B1

N4-sulfamoylthiamine

Conditions
ConditionsYield
With pyridine; sulfamate de pentachlorophenyle at 100℃; for 2h;86%

Thiamine chloride Specification

The Thiamine chloride, with the CAS registry number 59-43-8 and EINECS registry number 200-425-3, has the systematic name of 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride. It is also known as vitamin B1, and belongs to the following product categories: Vitamins and Derivatives; Nutritional Supplements; Vitamin Ingredients. And the molecular formula of this chemical is C12H17ClN4OS.

The Thiamine chloride is a colorless compound, and it is stable at acidic pH, but is unstable in alkaline solutions. It is unstable to heat, but stable during frozen storage. It is also unstable when exposed to ultraviolet light and gamma irradiation. Thiamine chloride is soluble in water, methanol, and glycerol, but practically insoluble in acetone, ether, chloroform, and benzene.

The physical properties of Thiamine chloride are as following: (1)#H bond acceptors: 5; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 70.37 Å2.

Preparation and uses of Thiamine chloride: It can be prepared by acetamidine hydrochloride and dimethoxy-β-α-methoxy propionitrile via a series of condensation, hydrolyzation, neutralization, oxidation and acidification. What's more, it is often used as feed additive. And it palys an important role in the normal activities of the digestive system and nerve conduction.
 
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
(2)InChI: InChI=1/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1
(3)InChIKey: MYVIATVLJGTBFV-REWHXWOFAY

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo multiple routes 214mg/kg/30W- (214mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 30, Pg. 407, 1995.
mouse LD50 subcutaneous 301mg/kg (301mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 119, Pg. 444, 1957.

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