5-Bromopyrimidin-2-ol - ≥98% , CAS No.214290-49-0

CAS: 214290-49-0 Cat. No.: B588126 Peso molecular: 174.98 Número EC: 807-836-2

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged, Desiccated

Enviado en

Wet ice

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

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=NC(=O)N1)Br
• IUPAC Name: 5-bromo-1H-pyrimidin-2-one
• InChIKey: VTUDATOSQGYWML-UHFFFAOYSA-N
• INCHI: 1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
• Isómeros SMILES: C1=C(C=NC(=O)N1)Br
• CAS alternativo: 214290-49-0,38353-06-9
• Número NSC: 528730
• Términos de entrada MeSH: 5-bromo-2-pyrimidinone
• Peso molecular: 174.98
• Reaxy-Rn: 112327
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112327&ln=

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: Halopyrimidines
• Alternative Parents: Pyrimidones Hydropyrimidines Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halopyrimidine - Pyrimidone - Aryl bromide - Aryl halide - Hydropyrimidine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked 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

• Sensibilidad: Light sensitive；Moisture sensitive
• Peso molecular: 174.980 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.943 Da
• Monoisotopic Mass: 173.943 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 173.000
• 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: 1