Cisapride monohydrate - 10mM in DMSO , CAS No.260779-88-2

CAS: 260779-88-2 Cat. No.: C422917 Formula: C₂₃H₂₉N₃O₄ClF • H₂O Molecular Weight: 483.96 EC Number: 623-862-5 PubChem CID: 13677778

GRADE & PURITY 10mM in DMSO

Synonyms

Cisapride monohydrate|260779-88-2|Alimix|Cisapride hydrate|Propulsid|Enteropride|Propulsin|4-AMINO-5-CHLORO-N-((3R,4S)-1-(3-(4-FLUOROPHENOXY)PROPYL)-3-METHOXYPIPERIDIN-4-YL)-2-METHOXYBENZAMIDE HYDRATE|Propulsid (TN)|Kinestase|4-amino-5-chloro-N-[(3R,4S)-1

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

5-HT4 serotonin receptor agonist

Specifications

Synonyms

Cisapride monohydrate | 260779-88-2 | Alimix | Cisapride hydrate | Propulsid | Enteropride | Propulsin | 4-AMINO-5-CHLORO-N-((3R,4S)-1-(3-(4-FLUOROPHENOXY)PROPYL)-3-METHOXYPIPERIDIN-4-YL)-2-METHOXYBENZAMIDE HYDRATE | Propulsid (TN) | Kinestase | 4-amino-5-chloro-N-[(3R,4S)-1

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

5-HT4 serotonin receptor agonist.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

Pubchem Sid

528768921

Canonical Smiles

COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F.O

IUPAC Name

4-amino-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate

InChIKey

QBYYXIDJOFZORM-IKGOIYPNSA-N

INCHI

1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20-,22+;/m0./s1

Isomeric SMILES

CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F.O

WGK Germany

2

RTECS

CU9372000

Alternate CAS

81098-60-4

PubChem CID

13677778

Molecular Weight

483.96

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: 3-halobenzoic acids and derivatives Aminophenyl ethers Benzamides Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Piperidines Aryl chlorides Aryl fluorides Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Dialkyl ethers Organochlorides Organofluorides Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminobenzamide - Benzamide - Aminophenyl ether - Methoxyaniline - Benzoyl - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Anisole - Methoxybenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Piperidine - Aryl fluoride - Aryl chloride - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organic oxide - Hydrocarbon derivative - Organohalogen 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 110°C (lit.)
• Molecular Weight: 484.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 483.194 Da
• Monoisotopic Mass: 483.194 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 581.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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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