2-Methyl-4-nitro-1H-imidazole-1-acetic acid - ≥97% , CAS No.16230-87-8

CAS: 16230-87-8 Cat. No.: M696319 Peso molecular: 185.13 Número EC: 109-631-7 PubChem CID: 204395

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC(=CN1CC(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-(2-methyl-4-nitroimidazol-1-yl)acetic acid
• InChIKey: NLTLZGISRLBDJI-UHFFFAOYSA-N
• INCHI: 1S/C6H7N3O4/c1-4-7-5(9(12)13)2-8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)
• Isómeros SMILES: CC1=NC(=CN1CC(=O)O)[N+](=O)[O-]
• PubChem CID: 204395
• Peso molecular: 185.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 1,2,4-trisubstituted imidazoles Imidazolyl carboxylic acids and derivatives Nitroaromatic compounds Nitroimidazoles Imidolactams N-substituted imidazoles Heteroaromatic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Organic zwitterions Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - 1,2,4-trisubstituted-imidazole - Imidazolyl carboxylic acid derivative - Nitroimidazole - Trisubstituted imidazole - Nitroaromatic compound - N-substituted imidazole - Imidolactam - Heteroaromatic compound - Imidazole - Azole - Organic nitro compound - C-nitro compound - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 185.140 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 185.044 Da
• Monoisotopic Mass: 185.044 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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