CAS 59-43-8|Vitamin B1

Introduction：Basic information about CAS 59-43-8|Vitamin B1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

Table of Contents

1. Names
2. Vitamin B1 BiologicalActivity
3. Chemical & Physical Properties
4. Toxicological Information
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
5. Safety Information
6. Customs
7. Synonyms

Common Name	Vitamin B1
CAS Number	59-43-8	Molecular Weight	300.808
Density	6 g/cm3	Boiling Point	/
Molecular Formula	C₁₂H₁₇ClN₄OS	Melting Point	125 °C
MSDS	/	Flash Point	/

Names

Name	thiamine(1+) chloride
Synonym	More Synonyms

Vitamin B1 BiologicalActivity

Description	Thiamine monochloride (Vitamin B1) is an essential vitamin that plays an important role in cellular production of energy from ingested food and enhances normal neuronal actives.
Related Catalog	Signaling Pathways >>Others >>OthersResearch Areas >>Metabolic DiseaseResearch Areas >>Neurological Disease
Target	Vitamin[1]
In Vitro	Thiamine levels in the blood of homozygous KO and KI mice feed a conventional diet are decreased to 0.058±0.051 and 0.126±0.092 μM, respectively, at 7 weeks compared to WT mice (0.796±0.259 μM). When WT and homozygous KO and KI mice are fed a thiamine-restricted diet (thiamine: 0.60 mg/100 g food), blood thiamine concentration at 5 and 14 days is markedly decreased to 0.010±0.009 and 0.010±0.006 μM, respectively, compared to WT mice (0.609±0.288 μM). Thiamine concentration in brain homogenate of WT mice fed a conventional diet is 3.81±2.18 nmol/g wet weight, and that of KO and KI is 1.33±0.96 and 2.16±1.55 nmol/g wet weight, respectively. Notably, thiamine concentration in brain homogenate decreased steadily in KO and KI mice fed a thiamine-restricted diet (thiamine: 0.60 mg/100 g food) for 5 days (0.95±0.72 nmol/g wet weight) and 14 days (1.11±0.24 nmol/g wet weight), respectively, compared to WT (3.65±1.02 nmol/g wet weight), before the mice presented an phenotype of disease[2].
In Vivo	WT, homozygous, and heterozygous KO and KI mice feed a conventional diet (thiamine: 1.71 mg/100 g) survive for over 6 months without any phenotype of disease. Homozygous KO and KI mice feed a thiamine-restricted diet (thiamine: 0.60 mg/100 g food) showe paralysis, weight loss, and immobility, and die within 12 and 30 days, respectively. Similarly, homozygous KO and KI mice feed a thiamine-restricted diet with an even lower percentage of thiamine (thiamine: 0.27 mg/100 g food) die within 14 and 18 days, respectively. However, WT and heterozygous KO and KI mice feed a thiamine-restricted diet (thiamine: 0.60 mg or 0.27 mg/100g food) survive for over 6 months without any phenotype of disease[2].
Animal Admin	Slc19a3 E314Q KI mice are maintained routinely with conventional diet, which has a thiamine concentration (thiamine hydrochloride, MW=337.3) of 1.71 mg/100 g food. two types of thiamine-restricted food based on “purified diets for laboratory rodents” are prepared, in which thiamine concentration is 0.60 mg/100 g food (35% thiamine of conventional food) or 0.27 mg/100 g food (16% thiamine of conventional food). A high-thiamine-containing food is also prepared from AIN-93M, in which thiamine concentration is five times that of CE-2 (thiamine: 8.50 mg/100 g food). Thiamine concentration is determined at Japan Food Research Laboratories[2].
References	[1]. Kenneth Osiezagha, et al.Thiamine Deficiency and Delirium. Innov Clin Neurosci. 2013 Apr; 10(4): 26-32. [2]. Kaoru Suzuki, et al. High-dose thiamine prevents brain lesions and prolongs survival ofSlc19a3-deficient mice. PLoS One. 2017; 12(6): e0180279.

Chemical & Physical Properties

Density	6 g/cm3
Melting Point	125 °C
Molecular Formula	C₁₂H₁₇ClN₄OS
Molecular Weight	300.808
Exact Mass	300.081146
PSA	104.15000
LogP	1.99090
InChIKey	MYVIATVLJGTBFV-UHFFFAOYSA-M
SMILES	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]
Water Solubility	soluble

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XI6550000

CHEMICAL NAME :: Thiamine, chloride

CAS REGISTRY NUMBER :: 59-43-8

LAST UPDATED :: 199701

DATA ITEMS CITED :: 8

MOLECULAR FORMULA :: C12-H17-N4-O-S.Cl

MOLECULAR WEIGHT :: 300.84

WISWESSER LINE NOTATION :: T6N CNJ B1 DZ E1- AT5K CSJ D2Q E1 &Q &G

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Multiple routes

SPECIES OBSERVED :: Human - man

DOSE/DURATION :: 214 mg/kg/30W-I

TOXIC EFFECTS :: Skin and Appendages - dermatitis, other (after systemic exposure)

REFERENCE :: ZYZAEU Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. China) V.24- 1989- Volume(issue)/page/year: 30,407,1995

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 301 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 119,444,1957 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intravenous

DOSE :: 20 mg/kg

SEX/DURATION :: female 8 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :: TOIZAG Toho Igakkai Zasshi. Journal of Medical Society of Toho University. (Toho Daigaku Igakkai, 21-16, Omori-nishi, 5-chome, Ota-ku, Tokyo 143, Japan) V.1- 1954- Volume(issue)/page/year: 8,175,1961 *** REVIEWS *** TOXICOLOGY REVIEW IRXPAT International Review of Experimental Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 3,219,1964 TOXICOLOGY REVIEW CRTXB2 CRC Critical Reviews in Toxicology. (CRC Press, Inc., 2000 Corporate Blvd., NW, Boca Raton, FL 33431) V.1- 1971- Volume(issue)/page/year: 2,365,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 82022 No. of Facilities: 1673 (estimated) No. of Industries: 7 No. of Occupations: 9 No. of Employees: 5002 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 82022 No. of Facilities: 813 (estimated) No. of Industries: 6 No. of Occupations: 20 No. of Employees: 18939 (estimated) No. of Female Employees: 9502 (estimated)

Safety Information

Hazard Codes	Xi
Safety Phrases	S26-S36/37/39-S22
HS Code	3004500000

Customs

HS Code	3004500000

Synonyms

3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride

Vitamin B1

thiamine hydrochloride

MFCD00044586

3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride

Aneurin

thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol,chloride

Thiamine chloride

5-(2-Hydroxyethyl)-3-[(6-imino-2-methyl-1,6-dihydro-5-pyrimidinyl)methyl]-4-methyl-1,3-thiazol-3-ium chloride

EINECS 200-425-3

Thiaminium chloride

Thiazolium, 3-[(1,6-dihydro-6-imino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1)

Thiamine

Thiamine monochloride

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