Adr 851 , CAS No.123805-17-4

CAS: 123805-17-4 Cat. No.: A1234792 Formule: C₁₄H₁₉Cl₂N₃O₂ Poids moléculaire: 332.2

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Specifications

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ANTAGONIST

Noms et identifiants

• Sourires canoniques: C1C[C@H](NC1)CNC(=O)C2=CC(=C(C3=C2OCC3)N)Cl.Cl
• IUPAC Name: 4-amino-5-chloro-N-[[(2S)-pyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
• InChIKey: PCBGZTCWZUGEJX-QRPNPIFTSA-N
• INCHI: 1S/C14H18ClN3O2.ClH/c15-11-6-10(13-9(12(11)16)3-5-20-13)14(19)18-7-8-2-1-4-17-8;/h6,8,17H,1-5,7,16H2,(H,18,19);1H/t8-;/m0./s1
• Poids moléculaire: 332.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Coumarans Alkyl aryl ethers Aryl chlorides Pyrrolidines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzamide - Coumaran - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic oxide - Hydrochloride - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 332.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 331.085 Da
• Monoisotopic Mass: 331.085 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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