CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid with a slight odor; [HSDB] Crystals; [Avocado Research MSDS] |
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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 |
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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+).