[ CAS No. 80382-23-6 ] {[proInfo.proName]}

Name: 80382-23-6|Sodium 2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate|97%
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SKU: A100810
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Quality Control of [ 80382-23-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 80382-23-6 ]

SDS Specification

Alternatived Products of [ 80382-23-6 ]

Product Details of [ 80382-23-6 ]

CAS No. :	80382-23-6	MDL No. :	MFCD00941425
Formula :	C₁₅H₁₇NaO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WORCCYVLMMTGFR-UHFFFAOYSA-M
M.W :	268.28	Pubchem ID :	23663407
Synonyms :	Loxoprofen (sodium salt)	Chemical Name :	Sodium 2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate

Calculated chemistry of [ 80382-23-6 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.94
TPSA :	57.2 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.29
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	0.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.27 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.146 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0582 mg/ml ; 0.000217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

Safety of [ 80382-23-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 80382-23-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 80382-23-6 ]
Downstream synthetic route of [ 80382-23-6 ]

[ 80382-23-6 ] Synthesis Path-Upstream 1~11

1
[ 80382-23-6 ]
[ 68767-14-6 ]

Reference： [1] Patent: US2016/151506, 2016, A1, . Location in patent: Paragraph 0416-0420

2
[ 68767-14-6 ]
[ 80382-23-6 ]

Yield	Reaction Conditions	Operation in experiment
95%	for 1 h;	Compound 9 and methanol were charged into a round bottom reaction flask,To the above solution was added 1 equivalent of sodium hydroxide solution,Stirred for 1 hour,Distilled at 50-55 ° C under reduced pressure,5percent aqueous ethyl acetate was added,Heated, then cooled to room temperature,Seed crystals were added to the solution,Stirred at 0-5 ° C for 5-6 hours to obtain turbid liquid,Filtered to obtain loxoprofen sodium dihydrate,Yield 95percent, HPLC purity 99.1percent.
88.6%	With sodium hydroxide In acetone at 30℃;	The reaction formula is as follows: The losoprofen acid d 12.3g was added to 30 ml of acetone and stirred to dissolve, and the temperature was raised appropriately, and the maximum temperature did not exceed 30 °C. After the completion of the dissolution, 6.5 g of a 30percent NaOH solution was added dropwise to the solution at 30 ° C until the pH of the system reached 7.2, and the reaction was completed.The temperature was raised to 45 ° C, the formed solid was dissolved, 0.3 g of activated carbon was added for decolorization for 15 min, hot filtered, and the filtrate was slowly cooled and cooled to 2°C, maintained for 2h, filtered, the filter cake was washed with a small amount of acetone, and the wet product was dried under vacuum at 30 ° C to obtain 13.4 g of white flake crystals, the yield was 88.6percent, the HPLC content was 99.95percent, the single impurity was 0.02percent, and the total impurities were 0.05percent.

Reference： [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 21, p. 7879 - 7882
[2] Patent: CN107176942, 2017, A, . Location in patent: Paragraph 0067; 0068; 0069
[3] Patent: CN108440274, 2018, A, . Location in patent: Paragraph 0076; 0077; 0078; 0079; 0080

3
[ 81762-92-7 ]
[ 80382-23-6 ]

Yield	Reaction Conditions	Operation in experiment
35.36 g	With sodium hydroxide In ethanol for 1 h; Reflux	Methyl 2-(4-((2-oxocyclopentyl)methyl)phenyl) propionate (compound 6, 38 g, 154.28 mmol) was introduced into a 500 ml three-necked flask, ethanol (200 ml) was added, refluxed, and sodium hydroxide solution (20.9 g, 30percent by mass) was dropped to the resulting mixture for 1 hour. After completion of dripping, the material was concentrated to dryness. The residue was recrystallized from ethanol-methyl tert-butyl ether to give a white powdery solid (35.36 g, 131.80 mmol). Molar yield 85.43percent, HPLC purity 99.7percent

Reference： [1] Patent: CN106699559, 2017, A, . Location in patent: Paragraph 0116-0118

4
[ 111128-12-2 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN106699559, 2017, A,
[2] Patent: CN108440274, 2018, A,

5
[ 99807-54-2 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN106699559, 2017, A,
[2] Patent: CN108440274, 2018, A,

6
[ 2362-36-9 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN106699559, 2017, A,

7
[ 938-94-3 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN106699559, 2017, A,

8
[ 63476-54-0 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN106699559, 2017, A,

9
[ 589-15-1 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN107176942, 2017, A,

10
[ 10472-24-9 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN107176942, 2017, A,

11
[ 500764-03-4 ]
[ 80382-23-6 ]

Reference： [1] Patent: CN107176942, 2017, A,

[ 80382-23-6 ] Synthesis Path-Downstream 1~7

1
[ 68767-14-6 ]
[ 80382-23-6 ]

Yield	Reaction Conditions	Operation in experiment
95%	With methanol; sodium hydroxide; for 1h;	Compound 9 and methanol were charged into a round bottom reaction flask,To the above solution was added 1 equivalent of sodium hydroxide solution,Stirred for 1 hour,Distilled at 50-55 C under reduced pressure,5% aqueous ethyl acetate was added,Heated, then cooled to room temperature,Seed crystals were added to the solution,Stirred at 0-5 C for 5-6 hours to obtain turbid liquid,Filtered to obtain <strong>[68767-14-6]loxoprofen</strong> sodium dihydrate,Yield 95%, HPLC purity 99.1%.
90.3%	With sodium hydroxide; In ethanol; at 50℃; for 2h;	27.5 g (0.112 mol) of <strong>[68767-14-6]loxoprofen</strong> was dissolved in 50 mL of absolute ethanol, 4.6 g (0.115 mol) of sodium hydroxide was dissolved in 50 mL of absolute ethanol, and the above sodium hydroxide ethanol solution was dropped at 50 C. In the ethanol solution of <strong>[68767-14-6]loxoprofen</strong>, after 1 h, the reaction was continued for 1 h. After filtration, the filter cake was dried (dried to constant weight at 100 C) to obtain 27.1 g of a white solid.The melting point is 199.1 to 200.3 C, the yield is 90.3%, and the purity is 99%. The above total yield of 2-(4-bromomethylphenyl)propionic acid esterified, enamine alkylated, and salt formed was 65.0%.
88.6%	With sodium hydroxide; In acetone; at 30℃;pH 7.2;	The reaction formula is as follows: The losoprofen acid d 12.3g was added to 30 ml of acetone and stirred to dissolve, and the temperature was raised appropriately, and the maximum temperature did not exceed 30 C. After the completion of the dissolution, 6.5 g of a 30% NaOH solution was added dropwise to the solution at 30 C until the pH of the system reached 7.2, and the reaction was completed.The temperature was raised to 45 C, the formed solid was dissolved, 0.3 g of activated carbon was added for decolorization for 15 min, hot filtered, and the filtrate was slowly cooled and cooled to 2C, maintained for 2h, filtered, the filter cake was washed with a small amount of acetone, and the wet product was dried under vacuum at 30 C to obtain 13.4 g of white flake crystals, the yield was 88.6%, the HPLC content was 99.95%, the single impurity was 0.02%, and the total impurities were 0.05%.

82%	With sodium hydroxide; In ethanol; water; at 20℃; for 3h;pH 7 - 8;	24.6 g of <strong>[68767-14-6]loxoprofen</strong> (III),100 mL of ethanol was placed in the reaction flask.2 mol/L at room temperatureAqueous sodium hydroxide solution to a pH of 7.0 - 8.0, after completion,Stir at room temperature for 3 h,CrystallizationFilteringGot a rough product,Recrystallization with ethanol-isopropyl ether to obtain <strong>[68767-14-6]loxoprofen</strong> sodium25 g, a white solid,The rate of return is 82%.H PLC detection content is 99%,Mp 196 -198 C.
	With sodium methylate; In methanol; tert-butyl methyl ether; at 30 - 50℃;	In a clean and dry 250 ml reaction bottle, 20 g of <strong>[68767-14-6]loxoprofen</strong>, 140 ml of MTBE, and dissolved at 30 to 50 C, and 14.2 g of sodium methoxide in methanol were added dropwise to obtain <strong>[68767-14-6]loxoprofen</strong> sodium, 5 g of water was added, and 0.02 g of seed crystals were added. The crystal was decanted at 0 to 5 C, suction filtered, rinsed with MTBE, and dried under vacuum to obtain <strong>[68767-14-6]loxoprofen</strong> sodium dihydrate, the yield was 93%, and the HPLC purity was 99.7%. Its XRPD pattern is the same as in the first embodiment. The TGA thermogravimetric analysis showed that the crystal water content was 11.8 wt%.

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 7879 - 7882
[2]Patent: CN107176942,2017,A .Location in patent: Paragraph 0067; 0068; 0069
[3]Patent: CN109776300,2019,A .Location in patent: Paragraph 0048; 0050; 0056; 0061-0062
[4]Patent: CN108440274,2018,A .Location in patent: Paragraph 0076; 0077; 0078; 0079; 0080
[5]Patent: CN109809987,2019,A .Location in patent: Paragraph 0008; 0011
[6]Patent: CN109111360,2019,A .Location in patent: Paragraph 0034-0041

2
[ 80382-23-6 ]
[ 68767-14-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water; toluene;	5 g (1.0 eq., 16.4 mmol) of the compound 23 was added with toluene and 1 M HCl and liquid fractionation extraction was performed 3 times. The collected organic layer was washed with a saturated aqueous solution of NaCl. After drying over magnesium sulfate, it was concentrated under reduced pressure by using an evaporator in water bath at 60 C. The obtained compound 24 was directly subjected to the following methyl esterification reaction. Concentrated solution containing the compound 24 was dissolved in 100 mL of MeOH and added with 402 mg (0.2 eq., 3.29 mmol) of DMAP. Then, under ice cooling, it was added with 6.29 g (2.0 eq., 32.9 mmol) of WSC and stirred overnight at room temperature. After confirming by TLC the disappearance of the reacting materials, liquid fractionation extraction was performed 3 times using ethyl acetate and water. The collected organic layer was washed with 5% aqueous solution of citric acid, 5% aqueous solution of NaHCO3, and a saturated aqueous solution of NaCl. After drying over magnesium sulfate, it was concentrated under reduced pressure by using an evaporator in water bath at 40 C. to obtain the desired compound 25 in an amount of 4.27 g (yield: quant.). 1H-NMR signal assignment is given in the following. 1H-NMR (500 MHz, CDCl3) delta1.48 (3H, d), 1.50-1.98 (4H, m), 2.07-2.37 (4H, m), 2.53 (1H, m), 3.66 (3H, s), 3.69 (1H, q), 7.11-7.26 (4H, m).

Reference： [1]Patent: US2016/151506,2016,A1 .Location in patent: Paragraph 0416-0420

3
[ 938-94-3 ]
[ 80382-23-6 ]

Reference： [1]Patent: CN106699559,2017,A

4
[ 111128-12-2 ]
[ 80382-23-6 ]

Reference： [1]Patent: CN106699559,2017,A
[2]Patent: CN108440274,2018,A
[3]Patent: CN109809987,2019,A
[4]Patent: CN109776300,2019,A

5
[ 40258-78-4 ]
[ 80382-23-6 ]
C₁₉H₂₄O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In toluene;	Finally, <strong>[40258-78-4]1-bromoethyl acetate</strong> was added to the suspension of loxoprofen sodium in toluene. It is made alkaline by using triethylamine (step g), and the reaction produces the target compound 1.

Reference： [1]Patent: CN109134261,2019,A .Location in patent: Paragraph 0036; 0037; 0039; 0045

6
[ 33657-49-7 ]
[ 80382-23-6 ]
C₂₀H₂₆O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In toluene	2 Finally, 1-bromoethyl acetate was added to the suspension of loxoprofen sodium in toluene. It is made alkaline by using triethylamine (step g), and the reaction produces the target compound 1.

Reference： [1]Current Patent Assignee: BEIJING LAND MEDICAL TECH - CN109134261, 2019, A Location in patent: Paragraph 0047; 0048; 0049; 0050

7
[ 111128-12-2 ]
[ 611-10-9 ]
[ 80382-23-6 ]

Yield	Reaction Conditions	Operation in experiment
92%		a, 1 ml of 2-p-bromomethylphenylpropionic acid was dissolved in 800 ml of DMF, and then 2-ethoxycarbonyl was added thereto in turn.1.025 ml of cyclopentanone ethyl ester and 1.025 ml of sodium hydroxide, and reacted under normal pressure for 8 hours to obtain a first intermediate product;b. Pour the first intermediate product in the above step a into 300 ml of water, and then dilute the pH of the solution with dilute HCL.Adjust to 5-6, extract with 900ml of toluene three times (300ml each time), and then use 1200ml of water three times (400ml each time)Washing, liquid separation, oil layer, to obtain a light yellow oil A;c. Add 300 ml of industrial HCL to the pale yellow oil A obtained in the above step b, and reflux for 10 hours.After cooling to normal temperature, dilute it in 300 ml of water, then extract it with 900 ml of toluene three times (300 ml each time), then use water.Wash until the pH of the solution is 5-6, separate the liquid, and take the oil layer to obtain a brown liquid;d. The brown liquid obtained in the above step c is subjected to vacuum distillation, and the fraction of 220-250 C is collected to obtain a lightYellow oil B;e, adding ethanol to the pale yellow oil B obtained in the above step d, stirring and dissolving, and then being placed in a refrigerator for refrigerationAfter 5 hours or more, after taking out, it was filtered and air-dried to obtain 210 g of loxoprofen acid solid, and the yield was 85%;f, taking 123 g (0.5 ml) of loxoprofen acid solid, adding 100 ml of acetone thereto and stirring and stirring, maintaining the temperature of 0-5C, into which 67g of NaOH solution with a concentration of 30% was added, and the mixture was dripped in 30 minutes. After the completion of the dropping, the solution was kept for 1 hour, and then taken out for filtration and air-dried.The final product was obtained as a white solid, 135 g of loxoprofen sodium solid in a yield of 92%.

Reference： [1]Patent: CN109694326,2019,A .Location in patent: Paragraph 0022-0029

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Ghs Precautionary Statements

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Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 80382-23-6 ] {[proInfo.proName]}

Quality Control of [ 80382-23-6 ]

Related Doc. of [ 80382-23-6 ]

Product Details of [ 80382-23-6 ]

Calculated chemistry of [ 80382-23-6 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 80382-23-6 ]

Application In Synthesis of [ 80382-23-6 ]

[ 80382-23-6 ] Synthesis Path-Upstream 1~11

[ 80382-23-6 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 80382-23-6 ]

Aryls

Ketones

Carboxylic Acid Salts

Precautionary Statements-General

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Response

Storage

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Physical hazards

Health hazards

Environmental hazards

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[ 80382-23-6 ]