Ketoprofen lysine - ≥95% , CAS No.57469-78-0

CAS: 57469-78-0 Cat. No.: K1356649 Molecular Weight: 400.48 EC Number: 643-003-8 PubChem CID: 9843941

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O.C(CCN)CC(C(=O)O)N
• IUPAC Name: 2-(3-benzoylphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
• InChIKey: VHIORVCHBUEWEP-ZSCHJXSPSA-N
• INCHI: 1S/C16H14O3.C6H14N2O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10/h2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• Isomeric SMILES: CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O.C(CCN)C[C@@H](C(=O)O)N
• PubChem CID: 9843941
• Molecular Weight: 400.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenylpropanoic acids L-alpha-amino acids Medium-chain fatty acids Benzoyl derivatives Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - 2-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - Benzoyl - Aryl ketone - Medium-chain fatty acid - Amino fatty acid - Fatty acyl - Fatty acid - Amino acid or derivatives - Amino acid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Primary amine - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organooxygen compound - Amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

• Melt Point(°C): 170-173° C
• Molecular Weight: 400.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 400.2 Da
• Monoisotopic Mass: 400.2 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 437.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3