Cloxacepride , CAS No.65569-29-1

CAS: 65569-29-1 Cat. No.: C1310885 Molecular Weight: 468.4

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NC(=O)COC2=CC=C(C=C2)Cl)Cl
• IUPAC Name: 5-chloro-4-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
• InChIKey: VZNJZQAFQDEJOO-UHFFFAOYSA-N
• INCHI: 1S/C22H27Cl2N3O4/c1-4-27(5-2)11-10-25-22(29)17-12-18(24)19(13-20(17)30-3)26-21(28)14-31-16-8-6-15(23)7-9-16/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,29)(H,26,28)
• Molecular Weight: 468.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Methoxyanilines Anilides Benzamides Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Anilide - Methoxyaniline - Methoxybenzene - Anisole - N-arylamide - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aryl halide - Aryl chloride - Amino acid or derivatives - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Carboxamide group - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Chemical and Physical Properties

• Molecular Weight: 468.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 467.138 Da
• Monoisotopic Mass: 467.138 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 557.000
• 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