Ropitoin - Moligand™,≥98% , CAS No.56079-81-3

CAS: 56079-81-3 Cat. No.: R694003 Molecular Weight: 483.60

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ropitoin (TR 2985) is a novel antiarrhythmic agent.

Specifications

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: 5-(4-methoxyphenyl)-5-phenyl-3-[3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione
• InChIKey: QAKVGHCHHKKDBQ-UHFFFAOYSA-N
• INCHI: 1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)
• Isomeric SMILES: COC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCN3CCC(CC3)C4=CC=CC=C4)C5=CC=CC=C5
• Alternate CAS: 56079-81-3
• MeSH Entry Terms: 3-(3-(4-phenyl-1-piperidyl)propyl)-5-(4-methoxyphenyl)-5-phenylhydantoin hydrochloride;ropitoin hydrochloride;TR 2985;TR-2985;TR2985
• Molecular Weight: 483.60

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Diphenylmethanes Phenylpiperidines Phenylimidazolidines Alpha amino acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers N-acyl ureas Aralkylamines Dicarboximides Trialkylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - 5-phenylhydantoin - Phenylpiperidine - Phenylimidazolidine - Alpha-amino acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - N-acyl urea - Aralkylamine - Ureide - Monocyclic benzene moiety - Benzenoid - Piperidine - Dicarboximide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Urea - Carbonic acid derivative - Ether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Amine - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
• 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: 483.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 483.252 Da
• Monoisotopic Mass: 483.252 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 732.000
• 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