Ketorolac methyl ester - ≥95% , CAS No.80965-09-9

CAS: 80965-09-9 Cat. No.: K1007583 Formule: C₁₆H₁₅NO₃ Poids moléculaire: 269.3 PubChem CID: 9921553

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COC(=O)C1CCN2C1=CC=C2C(=O)C3=CC=CC=C3

IUPAC Name

methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

InChIKey

GREBGQSAVFHEAD-UHFFFAOYSA-N

INCHI

1S/C16H15NO3/c1-20-16(19)12-9-10-17-13(12)7-8-14(17)15(18)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3

Isomères SMILES

COC(=O)C1CCN2C1=CC=C2C(=O)C3=CC=CC=C3

PubChem CID

9921553

Poids moléculaire

269.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Pyrrolizines Benzoyl derivatives Substituted pyrroles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Benzoyl - Pyrrolizine - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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

Propriétés chimiques et physiques

• Poids moléculaire: 269.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 269.105 Da
• Monoisotopic Mass: 269.105 Da
• Topological Polar Surface Area: 48.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 389.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 80965-09-9, the molecular formula is C16H15NO3, and the molecular weight is 269.3 g/mol. InChIKey GREBGQSAVFHEAD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.