Thiamine hydrochloride - analytical standard , CAS No.67-03-8

CAS: 67-03-8 Cat. No.: T104101 Molecular Weight: 337.27 Beilstein Registry Number: 3851771 EC Number: 200-641-8 PubChem CID: 6202

GRADE & PURITY Analytical standard

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

Argon charged,Room temperature

Shipped In

Normal

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

analytical standard

Biochemical and Physiological Mechanisms

Vitamin cofactor. Enables cellular oxidation of carbohydrates and synthesis of ribose. Shows neuroprotective and hepatoprotective effects in vivo. Orally active.

Storage

Argon charged, Room temperature

Shipped In

Normal

Grade

Analytical standard

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

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

• 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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