Thiamine acetic acid
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]acetic acid
Also Known As: Thiamin acetic acid|Thiamine acetic acid|thiamine(1+) carboxylic acid|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]acetic acid|3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium|3-(2'-methyl-4'-amino-5'-pyrimidylmethyl)-4-methylthiazole-5-acetic acid|2-(3-((4-amino-2-methyl-pyrimidin-5-yl)methyl)-4-methyl-thiazol-3-ium-5-yl)acetic acid|2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]acetic acid|3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(carboxymethyl)-4-methylthiazolium
| Molecular Formula | C12H15N4O2S+ |
|---|---|
| Molecular Weight | 279.09158 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 279.09158 |
| Monoisotopic Mass | 279.09158 |
| Heavy Atoms | 19 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 22907-07-9 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O |
| InChIKey | QNGQHEBFAUOYHC-UHFFFAOYSA-O |
Product Overview
Thiamine acetic acid (CAS 22907-07-9), with molecular formula C12H15N4O2S+ and molecular weight 279.09158 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]acetic acid.