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 Molecular Weight: 285.3

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC1=CC=C(C=C1)N2CC34C=CC(O3)C(C4C2=O)C(=O)O
• Molecular Weight: 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
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Boil Point(°C): 614.0±55.0 °C(Predicted)
• Melt Point(°C): 183-184 °C
• Molecular Weight: 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