Lodoxamide ethyl , CAS No.53882-13-6

CAS: 53882-13-6 Cat. No.: L1035452 Formule: C₁₅H₁₄ClN₃O₆ Poids moléculaire: 367.74 PubChem CID: 40915

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CCOC(=O)C(=O)NC1=CC(=CC(=C1Cl)NC(=O)C(=O)OCC)C#N
• IUPAC Name: ethyl 2-[2-chloro-5-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
• InChIKey: BNTAPIYHWPPFBW-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClN3O6/c1-3-24-14(22)12(20)18-9-5-8(7-17)6-10(11(9)16)19-13(21)15(23)25-4-2/h5-6H,3-4H2,1-2H3,(H,18,20)(H,19,21)
• Isomères SMILES: CCOC(=O)C(=O)NC1=CC(=CC(=C1Cl)NC(=O)C(=O)OCC)C#N
• PubChem CID: 40915
• Poids moléculaire: 367.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Anilides N-arylamides Benzonitriles Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Secondary carboxylic acid amides Carboxylic acid esters Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Anilide - Benzonitrile - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Nitrile - Carbonitrile - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 367.740 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 367.057 Da
• Monoisotopic Mass: 367.057 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 545.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

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

The CAS Number is 53882-13-6, the molecular formula is C15H14ClN3O6, and the molecular weight is 367.74 g/mol. InChIKey BNTAPIYHWPPFBW-UHFFFAOYSA-N.

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.