3-benzyl-5-nitro-imidazole-4-carboxylic acid - ≥97% , CAS No.82228-58-8

CAS: 82228-58-8 Cat. No.: B678124 Molecular Weight: 247.21 PubChem CID: 14914632

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%

Product Properties

• ALogP: 1.6

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C=NC(=C2C(=O)O)[N+](=O)[O-]
• InChIKey: PYRJLVPDLIDBNE-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O4/c15-11(16)9-10(14(17)18)12-7-13(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=NC(=C2C(=O)O)[N+](=O)[O-]
• PubChem CID: 14914632
• Molecular Weight: 247.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Nitroimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: Nitroaromatic compounds Carbonylimidazoles Benzene and substituted derivatives Imidolactams N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Nitroimidazole - Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro 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

Chemical and Physical Properties

• Molecular Weight: 247.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 247.059 Da
• Monoisotopic Mass: 247.059 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• 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