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

CAS: 81329-71-7 Cat. No.: M333413 分子式: C₂₂H₂₈N₂O₃ 分子量: 368.47

グレード＆純度 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

概要

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

仕様

同義語

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

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

純度

≥98%

名前と識別子

パブケム・シド

528775492

カノニカル・スマイル

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)

異性体SMILES

CN1CCCCC1CCC2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)O)OC

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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