Amisulpride hydrochloride - ≥98% , CAS No.81342-13-4

CAS: 81342-13-4 Cat. No.: A768893 PubChem CID: 10046897

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Amisulpride hydrochloride is a dopamine D2/D3 receptor antagonist with Ki values of 2.8 and 3.2 nM for human dopamine D2 and D3, respectively.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC.Cl
• IUPAC Name: 4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride
• InChIKey: XFOYXFDTUMXXFP-UHFFFAOYSA-N
• INCHI: 1S/C17H27N3O4S.ClH/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3;/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21);1H
• Isomeric SMILES: CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC.Cl
• Alternate CAS: 81342-13-4
• PubChem CID: 10046897

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Methoxyanilines Aminophenyl ethers Benzenesulfonyl compounds Benzamides Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers N-alkylpyrrolidines Sulfones Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - Aminophenyl ether - Benzenesulfonyl group - Benzamide - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - N-alkylpyrrolidine - Pyrrolidine - Sulfone - Sulfonyl - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 405.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 405.149 Da
• Monoisotopic Mass: 405.149 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 549.000
• 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: 2

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