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| CAS No.: | 67-03-8 |
|---|---|
| Name: | Thiamine hydrochloride |
| Molecular Structure: | |
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| 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.) |
| Flash Point: | 100oC |
| Solubility: | 1 g/mL in water |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-37/39-26-36 |
| 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%.
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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. |