Related Searches: Ketoprofen

ketoprofen(CAS No. 22071-15-4;22161-81-5)

ketoprofen C16H14O3 (cas 22071-15-4;22161-81-5) Molecular Structure

22071-15-4;22161-81-5 Structure

Identification and Related Records

【Name】
ketoprofen
【CAS Registry number】
22071-15-4;22161-81-5
【Synonyms】
Ketoprofen,98%
2-(3-benzoylphenyl)propionic acid
(S)-(+)-ketoprofen

S-(+)-Ketoprofen
S)-ketoprofen
Dexketoprofen
p-Bromothioanisole
【EINECS(EC#)】
244-759-8
【Molecular Formula】
C16H14O3 (Products with the same molecular formula)
【Molecular Weight】
254.28
【Inchi】
InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
【Canonical SMILES】
CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
【MOL File】
22071-15-4;22161-81-5.mol

Chemical and Physical Properties

【Appearance】
white or almost white, crystalline powder.
【Density】
1.198g/cm3
【Melting Point】
93-96℃
【Boiling Point】
431.316°C at 760 mmHg
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.592
【Flash Point】
228.793°C
【Solubilities】
practically insoluble in water ,freely soluble in acetone, in ethanol(96 percent) and in methylene chloride
【Computed Properties】
Molecular Weight:254.28056 [g/mol]
Molecular Formula:C16H14O3
XLogP3:3.1
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:254.094294
MonoIsotopic Mass:254.094294
Topological Polar Surface Area:54.4
Heavy Atom Count:19
Formal Charge:0
Complexity:331
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:12

Safety and Handling

【Hazard Codes】
T:Toxic
【Risk Statements】
R25;R36/37/38
【Safety Statements 】
S26;S45
【Transport】
UN 2811 6.1/PG 3

Biomedical Effects and Toxicity

【Pharmacological Action】
- Anti-inflammatory agents that are not steroids. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They are used primarily in the treatment of chronic arthritic conditions and certain soft tissue disorders associated with pain and inflammation. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. Certain NSAIDs also may inhibit lipoxygenase enzymes or TYPE C PHOSPHOLIPASES or may modulate T-cell function. (AMA Drug Evaluations Annual, 1994, p 1814-5)
- Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

Supplier Location

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