[ CAS No. 57625-74-8 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 57625-74-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 57625-74-8 ]

SDS Specification

Alternatived Products of [ 57625-74-8 ]

Product Details of [ 57625-74-8 ]

CAS No. :	57625-74-8	MDL No. :	MFCD01846451
Formula :	C₁₁H₁₄O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WITYUUTUSPKOAB-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	143498
Synonyms :

Calculated chemistry of [ 57625-74-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.8
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.316 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.256 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.0906 mg/ml ; 0.000508 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Safety of [ 57625-74-8 ]

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

Application In Synthesis of [ 57625-74-8 ]

* 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.

Downstream synthetic route of [ 57625-74-8 ]

[ 57625-74-8 ] Synthesis Path-Downstream 1~19

1
[ 57625-74-8 ]
[ 75-16-1 ]
[ 2371-91-7 ]

Reference： [1]Bulletin de la Societe Chimique de France,1969,p. 787 - 790
[2]Journal of the American Chemical Society,1966,vol. 88,p. 5571 - 5581

2
[ 31508-44-8 ]
[ 74-88-4 ]
[ 57625-74-8 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; ammonium chloride; diisopropylamine; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; hexane; water;	REFERENCE EXAMPLE 78 Methyl 2-methyl-2-phenylpropionate (78) STR97 A solution of n-butyl lithium in hexane (1.44N, 60.0 ml, 86.4 mmol) was added to a solution of diisopropylamine (9.07 g, 89.6 mmol) in anhydrous THF (200 ml) cooled at -30 C. under argon atmosphere, and the mixture was stirred for 20 minutes. To this reaction mixture were added a solution of methyl 2-phenylpropionate (10.5 g, 64.0 mmol) in 10 ml of anhydrous THF and HMPA (16.5 g, 92.0 mmol), and the mixture was stirred at -30 C. for 10 minutes and then at 0 C. for 45 minutes. To this reaction solution was added a solution of methyl iodide (13.6 g, 96.0 mmol) in anhydrous THF (30 ml) at -30 C., and the mixture was stirred at -30 C. for 1 hour. This reaction mixture was added to an aqueous saturated solution of ammonium chloride (400 ml) and water (50 ml) was added. The mixture was extracted with ether (400 ml). The aqueous layer further extracted with ethyl acetate. The combined organic layers were washed with water (300 ml) and brine, dried over anhydrous magnesium sulfate, and concentrated. The residue was distilled (b.p. 99-100 C./6 mmHg) to give an oil of methyl 2-methyl-2-phenylpropionate (7.63 g, 42.9 mmol, 67.0%). This compound was assigned the structure by the following data: IR(Liquid film method): 2970, 1730, 1600, 1500, 1450, 1390, 1370, 1250, 1190, 1150, 1100, 1080, 1030, 1020, 990, 850, 770, 740, 700 cm-1. NMR(90 MHz, CDCl3, delta): 1.58(6H, s), 3.64(3H, s), 7.1-7.4(5H, m).

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1975,p. 1347 - 1352
[2]Patent: US4775692,1988,A
[3]Chemical Communications,2017,vol. 53,p. 8316 - 8319

3
[ 67-56-1 ]
[ 826-55-1 ]
[ 57625-74-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; at 20℃; for 12h;Heating / reflux;	Methanol (2.5 LTR), 2,2-dimethyl-2-phenyl-acetic acid (Intermediate 1) (0.5 kg), and conc. sulphuric acid (50 ml) were charged to a reactor at room temperature. The temperature was raised to reflux and maintained for 12 hours. The pH was adjusted to 7-8 using aqueous ammonia and the methanol concentrated completely. The reaction mass was quenched in water (1 LTR) and extracted with MDC (750 ml). The MDC layer was dried over sodium sulphate and concentrated to obtain 500 gms of the title compound as an oil having 98% purity
	With sulfuric acid; at 25 - 45℃; for 4h;Heating / reflux;	(a) Reaction of alpha,alpha-Dimethyl phenyl acetic acid and methanol alpha,alpha-Dimethylphenyl acetic acid was reacted with methanol in presence of cone, sulfuric acid between about 25 to 45C. Reaction mixture was refluxed for about 4 hours. Methanol was distilled off after the said time to give thick oily slurry of Methyl-alpha,alpha-dimethylphenyl acetic acid. Water was added to the pre-cooled reaction mixture and extracted with chloroform EPO <DP n="8"/>followed by washing with aqueous sodium bicarbonate solution and finally with potable water. Removal of chloroform under reduced pressure yielded title compound as oily mass in about 98 % HPLC purity.EXAMPLE 1Methyl- a, a-Dimethyl phenyl acetate (ester)51 Kg (0.3109 Kmole) of alpha,alpha-Dimethyl acetic acid was dissolved in 100 to 150 Ltr methanol and to it was added concentrated sulfuric acid, 6 to 9 Kg maintaining temperature 25 to 450C. After complete addition of sulfuric acid reaction mixture was refluxed for 4 hours. After completion of the reaction methanol was distilled off under vacuum to obtain thick slurry which was cooled to room temperature and to it was added water. Reaction mixture was then extracted with chloroform and washed with 10% w/v sodium bicarbonate aqueous solution. Finally, chloroform layer was washed with potable water. On removal of chloroform under vacuum, Methyl-alpha,alpha-Dimethyl phenyl acetate as oily mass was obtained. HPLC Purity = 98%. Yield = 40 to 50 Kg
1 g	With methanesulfonic acid; for 2h;Sealed tube; Reflux;	A 100 mL sealed tube was charged with intermediate 39b (1.6 g, 9.7 mmol) and methanol (10 mL). To the above stirred solution CH3SO3H (1 .6 mL) was added drop wise and refluxed for 2 h. The reaction mixture concentrated and was diluted with ice- water and neutralized with NaHCO3, extracted with ethyl acetate, washed with water and dried. The product was obtained by concentrating under vacuo, which was further purified by combiflash to yield the title compound (1 .0 g) as a colourless liquid.H NMR: (ODd3, 300MHz) 6 7.25-7.27(d, 4H) 7.17-7.20 (m, 1H), 3.58 (5, 3H),1 .51 (5, 6H).

2 g

With sulfuric acid; at 0℃;Reflux;

To a stirred solution of 2-methyi-2-phenyipropanoic acid (2 g, 12.18 mmol) in methanol (30m1) at 0 was added drop wise solution of H2S04 (2 ml, 37.5 mmol), The reaction mixture was heated torefiux for overnight. After completion of reaction, methanol was evaporated under reduced pressure and the residue was diluted with dichioromethane. The organic portion was washed with saturatedsodium bicarbonate solution, brine and evaporated under reduced pressure to give methyl 2-methyl-2-phenyipropanoate (2 g) as oil.

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,2011,vol. 54,p. 352 - 356
[2]Journal of Organic Chemistry,1994,vol. 59,p. 2792 - 2798
[3]Patent: WO2005/19175,2005,A1 .Location in patent: Page/Page column 23
[4]Patent: WO2007/7347,2007,A1 .Location in patent: Page/Page column 4; 6-7; 10
[5]Patent: WO2014/202528,2014,A1 .Location in patent: Page/Page column 107; 108
[6]Patent: WO2018/116072,2018,A1 .Location in patent: Page/Page column 75; 76; 79

4
[ 67-56-1 ]
[ 10409-54-8 ]
[ 59671-36-2 ]
[ 57625-74-8 ]

Reference： [1]Synthesis,1985,p. 436 - 437

5
[ 67-56-1 ]
[ 36293-05-7 ]
[ 57625-74-8 ]

Reference： [1]Journal of the American Chemical Society,1986,vol. 108,p. 4119 - 4125

6
[ 67-56-1 ]
[ 201230-82-2 ]
[ 98-83-9 ]
[ 3461-39-0 ]
[ 57625-74-8 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 6143 - 6145
[2]Applied Organometallic Chemistry,2014,vol. 28,p. 364 - 371

7
[ 50407-04-0 ]
[ 57625-74-8 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1992,vol. 28,p. 1229 - 1230
Zhurnal Organicheskoi Khimii,1992,vol. 28,p. 1546 - 1548

8
[ 57625-74-8 ]
2-[5-amino-2-(4-fluoro-phenyl)-6-oxo-6<i>H</i>-pyrimidin-1-yl]-<i>N</i>-{2-methyl-1-[5-(1-methyl-1-phenyl-ethyl)-[1,3,4]oxadiazole-2-carbonyl]-propyl}-acetamide [ No CAS ]