Thiamine hydrochloride - ≥99% , CAS No.67-03-8

CAS: 67-03-8 Cat. No.: T283819 Molecular Weight: 337.27 Beilstein Registry Number: 3851771 EC Number: 200-641-8 PubChem CID: 6202

GRADE & PURITY ≥99%

Synonyms

Lixa-beta | Thiamine chloride, hydrochloride | Thiamine for system suitability | THIAMINE HYDROCHLORIDE (EP MONOGRAPH) | Thiamine, chloride, hydrochloride | thymine hydrochloride | UNII-M572600E5P | NCGC00017013-01 | Bevitine | Thiamin dichloride | Thiami

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Thiamine or vitamin B1 is a water-soluble vitamin of the B complex, its phosphate derivatives are involved in many cellular processes.Thiamine is a water-soluble vitamin-B complex. Structurally, it possesses a five-membered thiazolium ring and a six-membered amino-pyrimidine ring connected by a methyl group. Thiamine is naturally available in fruits, vegetables, poultry, eggs.
A cofactor required for oxidation of carbohydrates and for the synthesis of ribose.

application：

Thiamine hydrochloride has been used as a vitamin supplement to the holidic medium and in bacterial growth medium.

Specifications

Synonyms

Lixa-beta | Thiamine chloride, hydrochloride | Thiamine for system suitability | THIAMINE HYDROCHLORIDE (EP MONOGRAPH) | Thiamine, chloride, hydrochloride | thymine hydrochloride | UNII-M572600E5P | NCGC00017013-01 | Bevitine | Thiamin dichloride | Thiami

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Thiamine Hydrochloride is a cofactor required for oxidation of carbohydrates and for the synthesis of ribose.Thiamine is an essential coenzyme in carbohydrate metabolism. Deficiency of thiamine causes beriberi, a neurological and cardiovascular disease. T

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=NC(N)=C(C[N+]2=CSC(CCO)=C2C)C=N1.Cl.[Cl-]
• IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
• InChIKey: DPJRMOMPQZCRJU-UHFFFAOYSA-M
• INCHI: 1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1
• Isomeric SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.Cl.[Cl-]
• WGK Germany: 1
• RTECS: XI7350000
• Alternate CAS: 59-43-8
• PubChem CID: 6202
• Molecular Weight: 337.27
• Beilstein: 3851771
• Reaxy-Rn: 3851771

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiamines
• Alternative Parents: Aminopyrimidines and derivatives 4,5-disubstituted thiazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic chloride salts Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiamine - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Imidolactam - Azole - Thiazole - Heteroaromatic compound - Azacycle - Hydrochloride - Hydrocarbon derivative - Organic salt - Alcohol - Organopnictogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic chloride salt - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiamines. These are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone.
• External Descriptors: thiamine

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

vpr Aberrant vpr protein (14595 Activities)

Discover Target: vpr

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (100 mg/ml), glycerol (1 g/18 ml), 95% ethanol (1 g/100 ml), absolute ethanol (1 g/315 ml), DMSO, and methanol. Insoluble in benzene, hexane, chloroform, and ether.
• Sensitivity: Moisture & Light sensitive
• Melt Point(°C): 250°C
• Molecular Weight: 337.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 336.058 Da
• Monoisotopic Mass: 336.058 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 268.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

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