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CAS No.: | 56105-81-8 |
---|---|
Name: | (2R)-2-(3-benzoylphenyl)propanoic acid |
Article Data: | 38 |
Molecular Structure: | |
Formula: | C16H14O3 |
Molecular Weight: | 254.285 |
Synonyms: | Benzeneaceticacid, 3-benzoyl-a-methyl-,(R)-;(-)-2-(3-Benzoylphenyl)propionic acid;(-)-3-Benzoyl-a-methylbenzeneacetic acid;(-)-Ketoprofen;(2R)-2-(3-Benzoylphenyl)propionic acid;(R)-(-)-Ketoprofen;(R)-2-(3-Benzoylphenyl)propionic acid;(R)-3-Benzoyl-a-methylphenylacetic acid;(R)-Ketoprofen;(R)-Ketoprophen; |
Density: | 1.198g/cm3 |
Melting Point: | 77-78 °C |
Boiling Point: | 431.316 °C at 760 mmHg |
Flash Point: | 228.793 °C |
PSA: | 54.37000 |
LogP: | 3.10570 |
R-ketoprofen
Conditions | Yield |
---|---|
With hydrogenchloride In water at 10 - 35℃; | 98% |
Conditions | Yield |
---|---|
With immobilized Lipozyme In 1,4-dioxane; water at 25℃; for 96h; Enzymatic reaction; optical yield given as %ee; | A 90% B n/a |
(R)-2-(3-Benzoyl-phenyl)-propionic acid (R)-4,4-dimethyl-2-oxo-tetrahydro-furan-3-yl ester
R-ketoprofen
Conditions | Yield |
---|---|
With sodium carbonate In methanol; water for 2h; Ambient temperature; | 85% |
(3R)-1-phenyl-4,4-dimethyl-2-oxopyrrolidin-3-yl (αR)-2-(3-benzoylphenyl)propionate
R-ketoprofen
Conditions | Yield |
---|---|
With hydrogenchloride; acetic acid In water at 120℃; for 2.5h; optical yield given as %ee; | 63% |
(+)-α-(3-benzylphenyl)propionic acid
A
S-ketoprofen
B
(3-acetylphenyl)(phenyl)methanone
C
R-ketoprofen
Conditions | Yield |
---|---|
With sodium hydroxide; potassium permanganate In water for 6h; Ambient temperature; Yield given; | A n/a B 28.4% C n/a |
ketoprofen methyl ester
A
S-ketoprofen
B
R-ketoprofen
Conditions | Yield |
---|---|
With sodium hydroxide In water at 40℃; for 7.55h; titrisol buffer pH 8, carboxylesterase NP; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
With tris hydrochloride; S. solfataricus esterase In water at 60℃; for 32h; pH=7.0; Enzymatic reaction; |
Conditions | Yield |
---|---|
With phosphate buffer; sodium dodecyl-sulfate; vancomycin at 20℃; Product distribution; electrophoretic enantioseparations, various substrates; | |
EtOH, TAPS/Tris buffer, pH 7.7; | |
lipase from Candida rugosa In 2,2,4-trimethylpentane; acetone Product distribution / selectivity; Resolution of racemate; |
Conditions | Yield |
---|---|
With (-)-Diop; chloro(1,5-hexadiene)rhodium(I) dimer; hydrogen; triethylamine; benzene In ethanol under 53200 Torr; for 20h; Ambient temperature; Yield given. Title compound not separated from byproducts; | |
With (-)-Diop; chloro(1,5-hexadiene)rhodium(I) dimer; hydrogen; triethylamine In ethanol; benzene under 11172 - 77140 Torr; Product distribution; different solvents, without NEt3, with KOH; other object: optical yield; |
2-chloroethyl ester of 2-(3-benzoylphenyl)propionic acid
A
S-ketoprofen
B
R-ketoprofen
Conditions | Yield |
---|---|
With water at 40℃; for 40h; Candida rugosa lipase, pH 5; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
With Candida rugosa lipase (Lipase OF); Tween-80 In water at 30℃; for 24h; pH=2.5; Title compound not separated from byproducts; |
B
R-ketoprofen
Conditions | Yield |
---|---|
With human serum albumin In water at 37℃; pH=7.4; Enzyme kinetics; Further Variations:; Reagents; Hydrolysis; Enzymatic reaction; isotonic 0.067 M phosphate buffer; |
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The Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)-, with CAS registry number 56105-81-8, has the systematic name of (2R)-2-(3-benzoylphenyl)propanoic acid. Besides this, it is also called (R)-2-(3-Benzoylphenyl)propionic acid. And the chemical formula of this chemical is C16H14O3.
Physical properties of Benzeneacetic acid,3-benzoyl-a-methyl-, (aR)-: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.621; (4)ACD/BCF (pH 5.5): 4.93; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 46.899; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 54.37 Å2; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 71.795 cm3; (14)Molar Volume: 212.246 cm3; (15)Polarizability: 28.462×10-24cm3; (16)Surface Tension: 49.771 dyne/cm; (17)Density: 1.198 g/cm3; (18)Flash Point: 228.793 °C; (19)Enthalpy of Vaporization: 72.408 kJ/mol; (20)Boiling Point: 431.316 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-(3-benzoyl-phenyl)-propionic acid 2,2,2-trifluoro-ethyl ester. This reaction will need reagents Pseudomonas fluorescens MTCCB0015 cell-free extract, NaOH and solvent aq. phosphate buffer. The reaction time is 20 hour(s) with reaction temperature of 37 ℃. The yield is about 40%.
You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
(2)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-/m1/s1
(3)InChIKey: DKYWVDODHFEZIM-LLVKDONJBL
(4)Std. InChI: InChI=1S/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-/m1/s1
(5)Std. InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N