Thiamine nitratel - 10mM in DMSO , CAS No.532-43-4

CAS: 532-43-4 Cat. No.: T424559 Formule: C₁₂H₁₇N₅O₄S Poids moléculaire: 327.36 Beilstein Registry Number: 3857790 Numéro CE: 208-537-4 PubChem CID: 10762

GRADE & PURITY 10mM in DMSO

Synonyms

AKOS040740936 | Vitanon (TN) | 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate | 3-((4-amino-2-methylpyrimidin-5-yl)methyl) | Thiamine mononitrate (USP) | THIAMINE NITRATE (SALT) [WHO-IP] | T0182 | THIAMINE

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

AKOS040740936 | Vitanon (TN) | 3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate | 3-((4-amino-2-methylpyrimidin-5-yl)methyl) | Thiamine mononitrate (USP) | THIAMINE NITRATE (SALT) [WHO-IP] | T0182 | THIAMINE

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Noms et identifiants

Pubchem Sid

528774016

Sourires canoniques

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[N+](=O)([O-])[O-]

IUPAC Name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;nitrate

InChIKey

UIERGBJEBXXIGO-UHFFFAOYSA-N

INCHI

1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1

Isomères SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[N+](=O)([O-])[O-]

WGK Allemagne

1

PubChem CID

10762

Poids moléculaire

327.36

Beilstein

3857790

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiamines
• Alternative Parents: Aminopyrimidines and derivatives 4,5-disubstituted thiazoles Imidolactams Organic nitrates Heteroaromatic compounds Organic nitro compounds Organic nitric acids Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiamine - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Imidolactam - Azole - Organic nitrate - Thiazole - Heteroaromatic compound - Organic nitro compound - Organic nitric acid - Organic nitric acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Alcohol - Organic nitrogen compound - Organic salt - Organic oxide - Organic oxygen compound - 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: Not available

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

Propriétés chimiques et physiques

• Point de fusion (°C): 196-200°C
• Poids moléculaire: 327.360 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 327.1 Da
• Monoisotopic Mass: 327.1 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 287.000
• 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: 2

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