5-nitro-1-(phenylmethyl)-1h-imidazolle-4-carboxylic acid - ≥97% , CAS No.69195-96-6

CAS: 69195-96-6 Cat. No.: N177196 Molecular Weight: 247.21

GRADE & PURITY ≥97%

Synonyms

A836384 | DTXSID20456686 | 5-Nitro-1-(phenylmethyl)-1H-imidazolle-4-carboxylic acid | FT-0701607 | 1H-Imidazole-4-carboxylicacid,5-nitro-1-(phenylmethyl)- | 5-Nitro-1-(phenylmethyl)-1H-imidazole-4-carboxylic acid | 5-nitro-1-(phenylmethyl)-4-imidazolecarb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A836384 | DTXSID20456686 | 5-Nitro-1-(phenylmethyl)-1H-imidazolle-4-carboxylic acid | FT-0701607 | 1H-Imidazole-4-carboxylicacid, 5-nitro-1-(phenylmethyl)- | 5-Nitro-1-(phenylmethyl)-1H-imidazole-4-carboxylic acid | 5-nitro-1-(phenylmethyl)-4-imidazolecarb

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C=NC(=C2[N+](=O)[O-])C(=O)O
• IUPAC Name: 1-benzyl-5-nitroimidazole-4-carboxylic acid
• InChIKey: AOEZXACMKKLMIY-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O4/c15-11(16)9-10(14(17)18)13(7-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C=NC(=C2[N+](=O)[O-])C(=O)O
• Molecular Weight: 247.21
• Reaxy-Rn: 754157
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=754157&ln=

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 N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Nitroimidazole - Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Vinylogous amide - 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