Parabanic acid - ≥98% , CAS No.120-89-8

CAS: 120-89-8 Cat. No.: P112741 分子式: C₃H₂N₂O₃ 分子量: 114.06 Beilstein Registry Number: 24(2)263 EC番号: 204-434-3

GRADE & PURITY ≥98%

Synonyms

2,4,5-Imidazolidinetrione # | EINECS 204-434-3 | Trioxoimidazolidine | s10361 | SCHEMBL123424 | A18128 | parabanate | AI3-60193 | imidazolidine-2,4,5-trione | Q17190867 | 2,4,5-Trioxoimidazolidine | Imidazoletrione | NSC9789 | NSC-9789 | 3XGR439T9P | FT-0

Storage

Desiccated,Room temperature

Shipped In

Normal

概要

Application

Reactant for:Enantiospecific assembly of homochiral, hexanuclear palladium complexes.Mitsunobu reactions.Quantitative cascade condensation reactions

Reactant for synthesis of:Pyridine derivatives.Nitroesters.Parabanic acid derivatives

Specifications

同義語

2,4,5-Imidazolidinetrione # | EINECS 204-434-3 | Trioxoimidazolidine | s10361 | SCHEMBL123424 | A18128 | parabanate | AI3-60193 | imidazolidine-2,4,5-trione | Q17190867 | 2,4,5-Trioxoimidazolidine | Imidazoletrione | NSC9789 | NSC-9789 | 3XGR439T9P | FT-0

仕様と純度

≥98%

保管条件

Desiccated,Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 504754121
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504754121
• カノニカル・スマイル: C1(=O)C(=O)NC(=O)N1
• IUPAC Name: imidazolidine-2,4,5-trione
• InChIKey: ZFLIKDUSUDBGCD-UHFFFAOYSA-N
• INCHI: 1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)
• 異性体SMILES: C1(=O)C(=O)NC(=O)N1
• WGKドイツ: 3
• 分子量: 114.06
• Beilstein: 24(2)263
• Reaxy-Rn: 117020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=117020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azolines
      • Subclass Imidazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azolines
• Subclass: Imidazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazolinones
• Alternative Parents: Dicarboximides Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Imidazolinone - Dicarboximide - Carbonic acid derivative - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidazolinones. These are organic compounds containing an imidazolinone moiety, which is an imidazoline ring bearing a ketone.
• External Descriptors: an amine

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

関連ターゲット（人間）

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: soluble in water
• 融点（°C）: 249°C
• 分子量: 114.060 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 114.007 Da
• Monoisotopic Mass: 114.007 Da
• Topological Polar Surface Area: 75.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1