| Pubchem ID | 6202 |
|---|---|
| CAS | 67-03-8 |
| IUPAC name | 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride |
| Synonyms | Thiamine HCL|Aneurine hydrochloride|Vitamin B1 hydrochloride|vitamin B1|Thiamine chloride hydrochloride|Thiamine dichloride|Trophite|Betalin S|Thiamin chloride|Thiaminium chloride|Vinothiam |
| Categories | Flavor enhancer |
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-] |
| InCheykey | 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 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 337.263 | 3 | 6 | 4 | 104.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | Low | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |