3-methyl-2-nitro-imidazole-4-carboxylic acid - ≥97% , CAS No.50700-55-5

CAS: 50700-55-5 Cat. No.: M680094 Molecular Weight: 171.112 PubChem CID: 12045117

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C(=CN=C1[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-methyl-2-nitroimidazole-4-carboxylic acid
• InChIKey: NFYPTUROVHPXQA-UHFFFAOYSA-N
• INCHI: 1S/C5H5N3O4/c1-7-3(4(9)10)2-6-5(7)8(11)12/h2H,1H3,(H,9,10)
• Isomeric SMILES: CN1C(=CN=C1[N+](=O)[O-])C(=O)O
• PubChem CID: 12045117
• Molecular Weight: 171.112

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,5-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 1,2,5-trisubstituted imidazoles
• Alternative Parents: Nitroaromatic compounds Carbonylimidazoles N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,5-trisubstituted-imidazole - Nitroaromatic compound - Imidazole-4-carbonyl group - N-substituted imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 5.
• 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: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• 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: 213.000
• 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