Bamnidazole - ≥95% , CAS No.31478-45-2

CAS: 31478-45-2 Cat. No.: B1362314 Formule: C₇H₁₀N₄O₄ Poids moléculaire: 214.18 Numéro CE: 250-650-6 PubChem CID: 71407

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CC1=NC=C(N1CCOC(=O)N)[N+](=O)[O-]
• IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl carbamate
• InChIKey: JOVXEDBYAWFQQX-UHFFFAOYSA-N
• INCHI: 1S/C7H10N4O4/c1-5-9-4-6(11(13)14)10(5)2-3-15-7(8)12/h4H,2-3H2,1H3,(H2,8,12)
• Isomères SMILES: CC1=NC=C(N1CCOC(=O)N)[N+](=O)[O-]
• PubChem CID: 71407
• Poids moléculaire: 214.18

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 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
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 214.180 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 214.07 Da
• Monoisotopic Mass: 214.07 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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