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67-03-8

Basic Information
CAS No.: 67-03-8
Name: Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chloride (1:1), hydrochloride (1:1)
Article Data: 14
Cas Database
Molecular Structure:
Molecular Structure of 67-03-8 (Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chloride (1:1), hydrochloride (1:1))
Formula: C12H17ClN4OS.HCl
Molecular Weight: 337.273
Synonyms: Thiamine,monohydrochloride (8CI);Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chloride, monohydrochloride (9CI);Thiamol;Thiavit;Tiamidon;Vetalin S;Vitaneuron;3-(4-Amino-2-methylpyrimidyl-5-methyl)-4-methyl-5,b-hydroxyethylthiazolium chloride hydrochloride;Aneurine hydrochloride;Apate drops;Beatine;Bedome;Benerva;Bequin;Berin;Bethiazine;Beuion;Bewon;Biuno;Bivita;Clotiamina;Eskaphen;Lixa-Beta;Slowten;Thiamindichloride;Thiaminal;Thiamine chloride;Thiaminechloride hydrochloride;Thiamine dichloride;Thiaminiumchloride;Thiaminium chloride hydrochloride;Vitamin B1 Hcl;Thiamine hydrochloride;
EINECS: 200-641-8
Density: 1.401 g/cm3
Melting Point: 250 °C (dec.)(lit.)
Boiling Point: N/A
Flash Point: 100oC
Solubility: 1 g/mL in water
Appearance: White crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25-37/39-26-36
Transport Information: N/A
PSA: 104.15000
LogP: -1.00510
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Specification

The Thiamine hydrochloride is an organic compound with the formula C12H17ClN4OS.HCl. The IUPAC name of this chemical is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride hydrochloride. With the CAS registry number 67-03-8, it is also named as 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride hydrochloride. The product's categories are Biochemistry; Vitamins; Vitamins and Derivatives; Vitamin Ingredients; Miscellaneous Compounds. Besides, it is a white crystalline powder, which should be stored in a closed dark and cool place.

Physical properties about Thiamine hydrochloride are: (1)#H bond acceptors: 5; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 5; (4)Polar Surface Area: 70.37 Å2.

Uses of Thiamine hydrochloride: It can be used to produce 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazolium; chloride. It will need reagent aq. NaOH and solvent ethanol. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection, do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI=1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1;
(2)InChIKey=DPJRMOMPQZCRJU-UHFFFAOYSA-M;
(3)Smiles[n+]1(c(c(CCO)sc1)C)Cc1c(nc(C)nc1)N.Cl.[ClH-];

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 75mg/kg (75mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 623, 1956.
frog LD50 subcutaneous 2600mg/kg (2600mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 9, Pg. 1, 1959.
guinea pig LD50 intravenous 140mg/kg (140mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 623, 1956.
guinea pig LD50 subcutaneous 872mg/kg (872mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 623, 1956.
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 intravenous 74mg/kg (74mg/kg)   Farmaco, Edizione Pratica. Vol. 24, Pg. 712, 1969.
mouse LD50 oral 8224mg/kg (8224mg/kg)   Internationale Zeitschrift fuer Vitaminforschung. International Review of Vitamin Research. Vol. 37, Pg. 82, 1967.
mouse LD50 subcutaneous 266mg/kg (266mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 759, 1967.
pigeon LD50 intravenous 180mg/kg (180mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 623, 1956.
rabbit LD50 intravenous 117mg/kg (117mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
Proceedings of the Society for Experimental Biology and Medicine. Vol. 68, Pg. 153, 1948.
rat LD50 intraperitoneal 481mg/kg (481mg/kg)   Farmaco, Edizione Pratica. Vol. 24, Pg. 712, 1969.
rat LD50 intravenous 118mg/kg (118mg/kg)   Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 236, Pg. 149, 1959.
rat LD50 oral 3710mg/kg (3710mg/kg) BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
Agents and Actions, A Swiss Journal of Pharmacology. Vol. 4, Pg. 125, 1974.
rat LD50 subcutaneous 560mg/kg (560mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 623, 1956.
women LDLo intramuscular 5mg/kg (5mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

BEHAVIORAL: COMA
American Journal of Emergency Medicine. Vol. 13, Pg. 371, 1995.