alpha-(((2-Bromoethyl)amino)methyl)-2-nitro-1H-imidazole-1-ethanol monohydrobromide , CAS No.129448-97-1

CAS: 129448-97-1 Cat. No.: A976594 Peso molecular: 374.030

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CN(C(=N1)[N+](=O)[O-])CC(CNCCBr)O.Br
• IUPAC Name: 1-(2-bromoethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrobromide
• InChIKey: XPBJPGMCFKYBBV-UHFFFAOYSA-N
• INCHI: 1S/C8H13BrN4O3.BrH/c9-1-2-10-5-7(14)6-12-4-3-11-8(12)13(15)16;/h3-4,7,10,14H,1-2,5-6H2;1H
• Peso molecular: 374.030

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives Hydrobromides Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Alcohol - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Alkyl bromide - Organic zwitterion - Alkyl halide - Amine - Hydrobromide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
• 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

• Peso molecular: 374.030 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 373.941 Da
• Monoisotopic Mass: 371.943 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 226.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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