4-Nitroimidazole - ≥98% , CAS No.3034-38-6

CAS: 3034-38-6 Cat. No.: N113599 Formula: C₃H₃N₃O₂ Peso molecolare: 113.07 Beilstein Registry Number: 2815 Numero EC: 221-224-7

GRADE & PURITY ≥98%

Synonyms

1H-Imidazole, 4-nitro- | CL 205086 (9CI) | NSC 50359 | 4-nitro-3H-imidazole | MLS001304931 | 4-Nitroimidazole, 97% | AB00374225-05 | HMS2234E17 | W-106949 | EC 221-224-7 | 4-NITRO-1H-IMIDAZOLE | 1H-4-Nitroimidazole | SY001473 | HY-78644 | SCHEMBL44903 | 5

Storage

Room temperature

Shipped In

Normal

Panoramica

4-Nitroimidazole is an intermediate during the synthesis of 1-methyl-2,4,5-trinitro imidazole.

Usually used in a study to investigate the catalytic efficiency of heterocyclic compounds in the peroxyoxalate chemiluminescence reaction using bis(2,4,6-trichlorophenyl)oxalate as reagent.

Specifications

Sinonimi

1H-Imidazole, 4-nitro- | CL 205086 (9CI) | NSC 50359 | 4-nitro-3H-imidazole | MLS001304931 | 4-Nitroimidazole, 97% | AB00374225-05 | HMS2234E17 | W-106949 | EC 221-224-7 | 4-NITRO-1H-IMIDAZOLE | 1H-4-Nitroimidazole | SY001473 | HY-78644 | SCHEMBL44903 | 5

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504752872

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752872

Sorrisi canonici

C1=C(NC=N1)[N+](=O)[O-]

IUPAC Name

5-nitro-1H-imidazole

InChIKey

VYDWQPKRHOGLPA-UHFFFAOYSA-N

INCHI

1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)

Isomeri SMILES

C1=C(NC=N1)[N+](=O)[O-]

WGK Germania

3

RTECS

NI7892000

Peso molecolare

113.07

Beilstein

2815

Reaxy-Rn

606969

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606969&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: Nitroaromatic compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Nitroimidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: 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: C-nitro compound - imidazoles

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

Obiettivi associati (umani)

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): 392 °F
• Punto di infiammabilità (°C): 200 °C
• Punto di ebollizione (°C): 404.8ºC
• Punto di fusione (°C): 303°C
• Peso molecolare: 113.080 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 113.023 Da
• Monoisotopic Mass: 113.023 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 99.200
• 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