Metronidazole-d4 - ≥98 atom% D,≥98% , CAS No.1261392-47-5

CAS: 1261392-47-5 Cat. No.: M333050 Peso molecular: 175.18 Número EC: 693-280-4

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

2-Methyl-5-nitro-1H-imidazole-1-(ethanol-d4) | AKOS037652763 | HY-B0318S1 | 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)(~2~H_4_)ethan-1-ol | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)(?H?)ethan-1-ol | Metronidazole D4 (ethylene D4) | Metronidazole-(ethylene-d4), 98

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Metronidazole-d4 is the deuterium labeled Metronidazole. Metronidazole is a nitroimidazole antibiotic medication used particularly for anaerobic bacteria and protozoa.

Specifications

Sinónimos

2-Methyl-5-nitro-1H-imidazole-1-(ethanol-d4) | AKOS037652763 | HY-B0318S1 | 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)(~2~H_4_)ethan-1-ol | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)(?H?)ethan-1-ol | Metronidazole D4 (ethylene D4) | Metronidazole-(ethylene-d4), 98

Especificaciones y pureza

≥98 atom% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC=C(N1CCO)[N+](=O)[O-]
• IUPAC Name: 1,1,2,2-tetradeuterio-2-(2-methyl-5-nitroimidazol-1-yl)ethanol
• InChIKey: VAOCPAMSLUNLGC-RRVWJQJTSA-N
• INCHI: 1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/i2D2,3D2
• Isómeros SMILES: [2H]C([2H])(C([2H])([2H])O)N1C(=NC=C1[N+](=O)[O-])C
• CAS alternativo: 443-48-1（unlabeled）
• Peso molecular: 175.18
• Reaxy-Rn: 611683
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=611683&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Alkanolamines Primary alcohols Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,5-trisubstituted-imidazole - Nitroaromatic compound - Nitroimidazole - Trisubstituted imidazole - N-substituted imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Alkanolamine - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organic oxide - Organic salt - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 135-137° C (dec.)
• Peso molecular: 175.180 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 175.089 Da
• Monoisotopic Mass: 175.089 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• Isotope Atom Count: 4
• 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