Mosapride Citrate - ≥98% , CAS No.156925-25-6

CAS: 156925-25-6 Cat. No.: M709974 Peso molecular: 650.05 Número EC: 811-513-1

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O
• IUPAC Name: 4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
• InChIKey: KVKIQHMTGSGTFO-UHFFFAOYSA-N
• INCHI: 1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2
• Isómeros SMILES: CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O
• Peso molecular: 650.05
• Reaxy-Rn: 30656545
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30656545&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 3-halobenzoic acids and derivatives Tricarboxylic acids and derivatives Aminophenyl ethers Benzamides Aniline and substituted anilines Phenylmethylamines Phenoxy compounds Benzoyl derivatives Benzylamines Alkyl aryl ethers Aralkylamines Chlorobenzenes Fluorobenzenes Alpha hydroxy acids and derivatives Aryl chlorides Aryl fluorides Morpholines Tertiary alcohols Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Carboxylic acids Dialkyl ethers Carbonyl compounds Organic oxides Organochlorides Organofluorides Primary amines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aminobenzamide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Aminophenyl ether - Tricarboxylic acid or derivatives - Phenoxy compound - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Aniline or substituted anilines - Aralkylamine - Halobenzene - Fluorobenzene - Chlorobenzene - Alkyl aryl ether - Aryl chloride - Hydroxy acid - Morpholine - Alpha-hydroxy acid - Oxazinane - Aryl halide - Aryl fluoride - Tertiary alcohol - Tertiary amine - Carboxamide group - Amino acid or derivatives - Tertiary aliphatic amine - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Carbonyl group - Organonitrogen compound - Organooxygen compound - Alcohol - Amine - Primary amine - Organic oxygen compound - Organofluoride - Organic oxide - Organic nitrogen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 650.000 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 12
• Exact Mass: 649.205 Da
• Monoisotopic Mass: 649.205 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 749.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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