3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
Basic information
- CAS
59-43-8- Standard SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-]- InChIKey
MYVIATVLJGTBFV-UHFFFAOYSA-M- Molecular formula
- C12H17ClN4OS
- Average molar mass
- 300.81 g/mol
- Monoisotopic mass
- 300.08116
Overview
Thiamine(1+) chloride is a vitamin B1 and an organic chloride salt. It contains a thiamine(1+).
Names & identifiers
- Preferred name
- 3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
- English name
- Thiamine chloride
- Molecular formula
- C12H17ClN4OS
- Molecular weight
- 300.81
Names & synonyms
Thiamine chloride3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloridethiamine(1+) chlorideThiamine (INN)MFCD000445863-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chlorideTHIAMINE [INN]Thiamine (Vit B1)Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-chlorideThiamine [INN:BAN]Thiaminum [INN-Latin]Tiamina [INN-Spanish]
Show more names
Vitamin B1thiaminVITAMIN B1(THIAMINE)(BASF)(SH)aneurineViatmineB1THIAMIMEMONOCHLORIDEVITAMIN B1(THIAMINE)(SH)Thiamine chloride vitamin B1Vitamin B1 Mononitrate (Mono)b-amin
Thiamine hydrochloride;3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-5-(2- hydroxyethyl)-4-methylthiazolium chloride;3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chlorideCCRIS 5823HSDB 220EINECS 200-425-3UNII-X66NSO3N35Oryzenin2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl}ethan- 1-ol, chlorideVitamin B1 (TN)
Properties
Computed structural properties
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Melting point
- 248 °C · 248 °C (decomp)
- Density
- 1.3175 · 1.3175 (rough estimate)
- refractive index
- 1.563 · 1.5630 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 6 mg/mL · DMSO : 6 mg/mL (19.95 mM)
- form
- Solid
- color
- White to off-white
- InChI
- InChI=1S/C12H17N4OS.ClH/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);1H/q+1;/p-1
- InChIKey
- MYVIATVLJGTBFV-UHFFFAOYSA-M
- SMILES
- O([H])CCC1=C(C)[N+](=CS1)CC1C=NC(=NC=1N)C.[Cl-]
- LogP
- -3.93 · -3.930 (est)
- CAS DataBase Reference
- 59 · 59-43-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- THIAMINE
- FDA 21 CFR
- 101.9 · 101.9; 104.20; 104.47
- EWG's Food Scores
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- rtecs
- XI7350000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
- Hazardous Substances Data
- 59-43-8(Hazardous Substances Data)
Chemistry & industry
Pharmacology
ATC Code
A11DA01
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Applications
UsesVitamin B1 is used in method for cultivating tremella strain. Also, it is protein compound liquid comprising collagen and Rhodiola rosea extract or preparing injection to remove skin wrinkle.
General DescriptionThiamine, the preferred name for vitamin B1, holds a prominent place in the history of vitamin discovery because beriberi, the disease resulting from insufficient thiamine intake, was one of the earliest recognized deficiency diseases.
Upstream & downstream products
Upstream raw materials
Downstream products
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