Modecainide - Moligand™, ≥98% , CAS No.81329-71-7

CAS: 81329-71-7 Cat. No.: M333413 Summenformel: C₂₂H₂₈N₂O₃ Molekulargewicht: 368.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

BMY 40327 | Modecainidum [INN-Latin] | BMY-40327 | MJ 14030 | Modecainidum | 3-Methoxy-O-demethylencainide | 4-hydroxy-3-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide | D05065

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Modecainide is a major metabolite of Encainide, which is an antiarrhythmic agent.

Specifications

Synonyme

BMY 40327 | Modecainidum [INN-Latin] | BMY-40327 | MJ 14030 | Modecainidum | 3-Methoxy-O-demethylencainide | 4-hydroxy-3-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide | D05065

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528775492
• Kanonisches Lächeln: CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)O)OC
• IUPAC Name: 4-hydroxy-3-methoxy-N-[2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl]benzamide
• InChIKey: LBYXPDAENJSHDD-UHFFFAOYSA-N
• INCHI: 1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26)
• Isomere SMILES: CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)O)OC
• Molekulargewicht: 368.47
• Reaxy-Rn: 13336317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13336317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Anilides
        • Ebene5 Aromatic anilides
          • Ebene6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Methoxyphenols Alkaloids and derivatives Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Piperidines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Methoxyphenol - Benzamide - Benzoic acid or derivatives - Alkaloid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Piperidine - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 368.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 368.21 Da
• Monoisotopic Mass: 368.21 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 472.000
• 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: 1