(+/-)-N-3-Benzylnirvanol - ≥98% , CAS No.93879-40-4

CAS: 93879-40-4 Cat. No.: N341027 分子式: C₁₈H₁₈N₂O₂ 分子量: 294.35

GRADE & PURITY ≥98%

Synonyms

5-Ethyl-5-phenyl-3-(phenylmethyl)-2,4-imidazolidinedione | 3-Benzyl-5-ethyl-5-phenyl-hydantoin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

A potent and selective human CYP2C19 inhibitor.

Specifications

同義語

5-Ethyl-5-phenyl-3-(phenylmethyl)-2,4-imidazolidinedione | 3-Benzyl-5-ethyl-5-phenyl-hydantoin

仕様と純度

≥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。

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

パブケム・シド

488195009

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488195009

カノニカル・スマイル

CCC1(C(=O)N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3

IUPAC Name

3-benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione

InChIKey

ZMZDHUHMXXALFX-UHFFFAOYSA-N

INCHI

1S/C18H18N2O2/c1-2-18(15-11-7-4-8-12-15)16(21)20(17(22)19-18)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3,(H,19,22)

異性体SMILES

CCC1(C(=O)N(C(=O)N1)CC2=CC=CC=C2)C3=CC=CC=C3

分子量

294.35

Reaxy-Rn

283148

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=283148&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives N-acyl ureas Benzene and substituted derivatives Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - N-acyl urea - Ureide - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in Chloroform and DMSO
• 融点（°C）: 134-136° C
• 分子量: 294.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 294.137 Da
• Monoisotopic Mass: 294.137 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 425.000
• 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