Ronidazole-d3 - analytical standard , CAS No.1015855-87-4

CAS: 1015855-87-4 Cat. No.: R114337 Summenformel: C₆D₃H₅N₄O₄ Molekulargewicht: 203.17 PubChem CID: 16212243

GRADE & PURITY Analytical standard

Synonyms

AKOS030243121 | Ronidazole-d3, VETRANAL(TM), analytical standard | Ronidazole-d3 | [1-(?H?)methyl-5-nitro-1H-imidazol-2-yl]methyl carbamate | [1-(~2~H_3_)Methyl-5-nitro-1H-imidazol-2-yl]methyl carbamate | 1015855-87-4 | DTXSID30583598 | [5-nitro-1-(trideu

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AKOS030243121 | Ronidazole-d3, VETRANAL(TM), analytical standard | Ronidazole-d3 | [1-(?H?)methyl-5-nitro-1H-imidazol-2-yl]methyl carbamate | [1-(~2~H_3_)Methyl-5-nitro-1H-imidazol-2-yl]methyl carbamate | 1015855-87-4 | DTXSID30583598 | [5-nitro-1-(trideu

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

• Kanonisches Lächeln: CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]
• IUPAC Name: [5-nitro-1-(trideuteriomethyl)imidazol-2-yl]methyl carbamate
• InChIKey: PQFRTXSWDXZRRS-FIBGUPNXSA-N
• INCHI: 1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)/i1D3
• Isomere SMILES: [2H]C([2H])([2H])N1C(=CN=C1COC(=O)N)[N+](=O)[O-]
• WGK Deutschland: 2
• RTECS: NI6803000
• PubChem CID: 16212243
• Molekulargewicht: 203.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Azoles
      • Subclass Imidazoles
        • Ebene5 Substituted imidazoles
          • Ebene6 Nitroimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Nitroimidazoles
• Alternative Parents: Nitroaromatic compounds 1,2,5-trisubstituted imidazoles N-substituted imidazoles Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,5-trisubstituted-imidazole - Nitroaromatic compound - Nitroimidazole - Trisubstituted imidazole - N-substituted imidazole - Carbamic acid ester - Heteroaromatic compound - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 166-168° C
• Molekulargewicht: 203.170 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 203.073 Da
• Monoisotopic Mass: 203.073 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 3
• 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