(4-nitro-1H-imidazol-1-yl)acetic acid - ≥95% , CAS No.59566-52-8

CAS: 59566-52-8 Cat. No.: N1366981 Molecular Weight: 171.11 PubChem CID: 1276709

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N=CN1CC(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-(4-nitroimidazol-1-yl)acetic acid
• InChIKey: QVWUPTMRLPPKJI-UHFFFAOYSA-N
• INCHI: 1S/C5H5N3O4/c9-5(10)2-7-1-4(6-3-7)8(11)12/h1,3H,2H2,(H,9,10)
• Isomeric SMILES: C1=C(N=CN1CC(=O)O)[N+](=O)[O-]
• PubChem CID: 1276709
• Molecular Weight: 171.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Imidazolyl carboxylic acids and derivatives Nitroaromatic compounds Nitroimidazoles Imidolactams N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Carbonyl compounds Organic zwitterions Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Nitroaromatic compound - Imidazolyl carboxylic acid derivative - Nitroimidazole - N-substituted imidazole - Imidolactam - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 171.110 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 171.028 Da
• Monoisotopic Mass: 171.028 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 201.000
• 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