ST50162452 , CAS No.1399248

CAS: 1399248 Cat. No.: S945704 Summenformel: C₂₀H₂₀Cl₂N₅O₃⁺ Molekulargewicht: 449.300

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CN1C(=CC(=O)N(C1=O)C)NC(=O)C[N+]2=C3CCCN3C(=C2)C4=CC(=C(C=C4)Cl)Cl
• IUPAC Name: 2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
• InChIKey: HAEPSAPKBCAPDY-UHFFFAOYSA-O
• INCHI: 1S/C20H19Cl2N5O3/c1-24-16(9-19(29)25(2)20(24)30)23-17(28)11-26-10-15(27-7-3-4-18(26)27)12-5-6-13(21)14(22)8-12/h5-6,8-10H,3-4,7,11H2,1-2H3/p+1
• Molekulargewicht: 449.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Dichlorobenzenes N-arylamides Pyrimidones Aryl chlorides Hydropyrimidines N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Ureas Azacyclic compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - 1,2-dichlorobenzene - N-arylamide - Chlorobenzene - Halobenzene - Pyrimidone - Aryl halide - Monocyclic benzene moiety - Benzenoid - Aryl chloride - Hydropyrimidine - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Urea - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

• Molekulargewicht: 449.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 448.094 Da
• Monoisotopic Mass: 448.094 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 1
• Complexity: 763.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1399248, the molecular formula is C20H20Cl2N5O3+, and the molecular weight is 449.300 g/mol. InChIKey HAEPSAPKBCAPDY-UHFFFAOYSA-O.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.