4-Oxo-3-p-tolyl-10-oxa-3-aza-tricyclo[5.2.1.0(1,5)]dec-8-ene-6-carboxylic acid - ≥95% , CAS No.14261-91-7

CAS: 14261-91-7 Cat. No.: O335587 Peso molecular: 285.3

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)N2CC34C=CC(O3)C(C4C2=O)C(=O)O
• IUPAC Name: 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
• InChIKey: KUFKGDZHWPMXNX-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO4/c1-9-2-4-10(5-3-9)17-8-16-7-6-11(21-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)
• Isómeros SMILES: CC1=CC=C(C=C1)N2CC34C=CC(O3)C(C4C2=O)C(=O)O
• Peso molecular: 285.3
• Reaxy-Rn: 1017408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1017408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Isoindolones Furopyrroles Toluenes Pyrrolidine-2-ones Dihydrofurans Furans Tetrahydrofurans Tertiary carboxylic acid amides Pyrroles Lactams Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - Isoindolone - Isoindole or derivatives - Isoindoline - Furopyrrole - Toluene - Benzenoid - 2-pyrrolidone - Pyrrolidone - Monocyclic benzene moiety - Dihydrofuran - Tetrahydrofuran - Tertiary carboxylic acid amide - Pyrrole - Furan - Lactam - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

Propiedades químicas y físicas

• Punto de ebullición (°C): 614.0±55.0 °C(Predicted)
• Punto de fusión (°C): 183-184 °C
• Peso molecular: 285.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 285.1 Da
• Monoisotopic Mass: 285.1 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1