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70-16-6

70-16-6 structural image
Product Name: THIAMINE HYDROCHLORIDE
Formula: C12H17N4OS+
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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+).

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