Pyrithiamine hydrobromide - Moligand™, ≥95% , CAS No.534-64-5

CAS: 534-64-5 Cat. No.: P136653 Fórmula: C₁₄H₁₈N₄O · 2HBr Peso molecular: 420.14 Número EC: 208-604-8 PubChem CID: 10802

GRADE & PURITY Moligand™, ≥95%

Synonyms

FT-0603456 | starbld0009627 | Pyrithiamin Hydrobromide | Pyrithiamine hydrobromide | 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide | PYRITHIAMINE [MI] | Pyridinium, bromide, monohydrobromide | AS-817

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Pyrithiamine hydrobromide is a thiamine metabolism inhibitor and a substrate for thiamine pyrophosphokinase.  

Specifications

Sinónimos

FT-0603456 | starbld0009627 | Pyrithiamin Hydrobromide | Pyrithiamine hydrobromide | 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide | PYRITHIAMINE [MI] | Pyridinium, bromide, monohydrobromide | AS-817

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504752007
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752007
• Sonrisas canónicas: CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.Br.[Br-]
• IUPAC Name: 2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol;bromide;hydrobromide
• InChIKey: DMVBWVASDWGFNH-UHFFFAOYSA-M
• INCHI: 1S/C14H19N4O.2BrH/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;;/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1
• Isómeros SMILES: CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.Br.[Br-]
• WGK Alemania: 3
• PubChem CID: 10802
• Peso molecular: 420.14

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Methylpyridines Pyridinium derivatives Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Methylpyridine - Pyridine - Pyridinium - Imidolactam - Heteroaromatic compound - Azacycle - Alcohol - Organic bromide salt - Hydrobromide - Hydrocarbon derivative - Organic salt - Organopnictogen compound - Organic oxygen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Sensibilidad: Moisture sensitive；Light sensitive
• Peso molecular: 420.140 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 419.998 Da
• Monoisotopic Mass: 418 Da
• Topological Polar Surface Area: 75.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 276.000
• 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

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