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Substance Name: Thiamine [INN:BAN]
RN: 59-43-8
UNII: X66NSO3N35
InChIKey: MYVIATVLJGTBFV-UHFFFAOYSA-M
Note
- 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride.
Molecular Formula
- C12-H17-N4-O-S.Cl
Molecular Weight
- 300.8123
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- Physical Properties
Classification Codes
- Drug / Therapeutic Agent
- Growth Substances
- Human Data
- Micronutrients
- Reproductive Effect
- Vitamin B Complex
- Vitamins
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Names and Synonyms
Name of Substance
- Thiamine
- Thiamine [INN:BAN]
- Vitamin B1
MeSH Heading
- Thiamine
Synonyms
- 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydrox yethyl)-4-methylthiazolium chloride
- 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium chloride
- Aneurine
- Apatate Drape
- B-Amin
- Beivon
- Betabion
- Bethiamin
- CCRIS 5823
- EINECS 200-425-3
- HSDB 220
- Oryzanin
- Oryzanine
- Thiacoat
- Thiamin
- Thiamine
- Thiamine monochloride
- Thiamine, chloride
- Thiaminum
- Thiaminum [INN-Latin]
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride
- Tiamina
- Tiamina [INN-Spanish]
- UNII-X66NSO3N35
- Vitamin B1
- Vitaneurin
Systematic Names
- Thiamine
- Thiamine, chloride
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl- chloride
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride (1:1)
- Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-chloride
Superlist Name
- Thiamine
Registry Numbers
CAS Registry Number
- 59-43-8
FDA UNII
- X66NSO3N35
Other Registry Numbers
- 100660-17-1
- 115461-66-0
- 55463-15-5
- 57777-32-9
System Generated Number
- 0000059438
Molecular Formulas
Molecular Formula
- C12-H17-N4-O-S.Cl
Molecular Formula Fragments
- C12-H17-N4-O-S
- Cl
- COMPONENT
Structure Descriptors
InChI
InChI=1S/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-1InChIKey
MYVIATVLJGTBFV-UHFFFAOYSA-MSmiles
[Cl-].Cc1ncc(C[n+]2csc(CCO)Toxicity
| 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. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 248 dec | deg C | EXP | |
| log P (octanol-water) | -3.930 | (none) | EST | |
| Water Solubility | 5.00E+05 | mg/L | EXP | |
| Atmospheric OH Rate Constant | 1.98E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.