Pyroquilon - analytical standard , CAS No.57369-32-1

CAS: 57369-32-1 Cat. No.: P114454 分子式: C₁₁H₁₁NO 分子量: 173.21 EC番号: 611-516-6

GRADE & PURITY Analytical standard

Synonyms

TQR0274 | 4-Oxolilidine | 4H-Pyrrolo[3,2,1-ij]quinolin-4-one, 1,2,5,6-tetrahydro- | CGA 49104 | o-bromo(trifluoromethoxy)benzene | MFCD01320763 | Pyroquilon, PESTANAL(R), analytical standard | 4H-Pyrrolo(3,2,1-ij)quinolin-4-one, 1,2,5,6-tetrahydro- | BRN

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

TQR0274 | 4-Oxolilidine | 4H-Pyrrolo[3,2,1-ij]quinolin-4-one, 1,2,5,6-tetrahydro- | CGA 49104 | o-bromo(trifluoromethoxy)benzene | MFCD01320763 | Pyroquilon, PESTANAL(R), analytical standard | 4H-Pyrrolo(3,2,1-ij)quinolin-4-one, 1,2,5,6-tetrahydro- | BRN

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528773702
• カノニカル・スマイル: C1CC(=O)N2CCC3=CC=CC1=C32
• IUPAC Name: 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• InChIKey: XRJLAOUDSILTFT-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
• 異性体SMILES: C1CC(=O)N2CCC3=CC=CC1=C32
• WGKドイツ: 2
• RTECS: UY9480000
• 分子量: 173.21
• Reaxy-Rn: 1455831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1455831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Indoles and derivatives Benzenoids Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Tetrahydroquinoline - Indole or derivatives - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• External Descriptors: Pesticides

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）

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

• 分子量: 173.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.084 Da
• Monoisotopic Mass: 173.084 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 238.000
• 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