CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid with a slight odor; [HSDB] Crystals; [Avocado Research MSDS] |
|---|---|
| Melting Point | 248 dec °C |
| Solubility | 500000 mg/L |
| Ionization Efficiency | Positive |
| Collision Cross Section | 162.4 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Chemical Classes | Biological Agents -> Vitamins and Derivatives |
COMPUTED DESCRIPTORS
| Molecular Weight | 265.36 g/mol |
|---|---|
| XLogP3 | 1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 265.11230735 g/mol |
| Monoisotopic Mass | 265.11230735 g/mol |
| Topological Polar Surface Area | 104 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 1 |
| Complexity | 269 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Thiamine(1+) is a primary alcohol that is 1,3-thiazol-3-ium substituted by (4-amino-2-methylpyrimidin-5-yl)methyl, methyl and 2-hydroxyethyl groups at positions 3, 4 and 5, respectively. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol and a vitamin B1. It is a conjugate base of a thiamine(2+).