[ CAS No. 27912-85-2 ] {[proInfo.proName]}

Name: 27912-85-2|3-(Benzyloxy)propanoic acid|96%
Brand: Ambeed
SKU: A522087
Rating: 95 (26 reviews)

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3d Animation Molecule Structure of 27912-85-2

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Quality Control of [ 27912-85-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 27912-85-2 ]

SDS Specification

Alternatived Products of [ 27912-85-2 ]

Product Details of [ 27912-85-2 ]

CAS No. :	27912-85-2	MDL No. :	MFCD09951713
Formula :	C₁₀H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZGUGVRKYBSDBN-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	15608813
Synonyms :

Calculated chemistry of [ 27912-85-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.69
TPSA :	46.53 Å²

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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.98 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.45 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.34 mg/ml ; 0.00189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 27912-85-2 ]

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 [ 27912-85-2 ]

* 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 [ 27912-85-2 ]
Downstream synthetic route of [ 27912-85-2 ]

[ 27912-85-2 ] Synthesis Path-Upstream 1~2

1
[ 95-47-6 ]
[ 27912-85-2 ]
[ 16440-97-4 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1971, p. 1351 - 1362

2
[ 67-56-1 ]
[ 27912-85-2 ]
[ 4126-60-7 ]

Reference： [1] Organic Letters, 2010, vol. 12, # 11, p. 2614 - 2617
[2] Journal of Organic Chemistry, 1962, vol. 27, p. 2742 - 2746

[ 27912-85-2 ] Synthesis Path-Downstream 1~88

1
[ 95-47-6 ]
[ 27912-85-2 ]
[ 16440-97-4 ]

Reference： [1]Bulletin de la Societe Chimique de France,1971,p. 1351 - 1362

2
[ 27912-85-2 ]
[ 4244-66-0 ]

Yield	Reaction Conditions	Operation in experiment
90%	With oxalyl dichloride; In dichloromethane; at 20℃; for 3h;Inert atmosphere; Cooling with ice;	step one:Under nitrogen protection, 180 g of <strong>[27912-85-2]3-(benzyloxy)propionic acid</strong> was added to the reaction flask.1 L of dichloromethane, 95 g of oxalyl chloride was added dropwise under ice bath, and the reaction was carried out for 3 hours at room temperature.After completion of the reaction, the solvent was distilled under reduced pressure to give 180 g of Intermediate 1.Yield: 90%.
	With thionyl chloride; In N,N-dimethyl-formamide;	1-(2-Benzyloxyethyl)-3-(2-chloroethyl)-2-imidazolidinon, 22a To <strong>[27912-85-2]3-benzyloxypropionic acid</strong> (129.6 g) in ether (310 ml) and N,N-dimethylformamide (4 ml) was added thionyl chloride (155 ml). The solution was refluxed for 2 hours, and solvents and excess thionyl chloride were removed by evaporation in vacuo. Yield 132 g of 3-Benzyloxypropionic acid chloride as an oil.
	With thionyl chloride; In N-methyl-acetamide;	(b) Preparation of 3-benzyloxypropionyl chloride (VIII R1 =H, X=Cl) Thionyl chloride (60 ml) is added dropwise into a 500 ml four-necked flask fitted with a mechanical stirrer, a thermometer, a condenser and a dropping funnel, charged with <strong>[27912-85-2]3-benzyloxypropionic acid</strong> (100 g). Dimethylformamide (two drops) is then added while the temperature is kept at about 20 C. by means of a warm water bath. After stirring at room temperature for 2 hours the excess of thionyl chloride is removed by vacuum distillation and the residue is taken up twice with methylene chloride (two 100 ml portions). By evaporating the methylene chloride under reduced pressure 3-benzyloxypropionyl chloride (108.8 g) is obtained.

With oxalyl dichloride; N,N-dimethyl-formamide; In hexane; at 0℃; for 1h;

Cool a solution of [27912-85-2]3-benzyloxy-propionic acid (1.66 g, 9.19 mmol) in hexanes (40 mL) to 0C and add oxalyl chloride (3.50 g, 27.6 mmol) dropwise. After the addition is completed, add DMF (2 drops) and stir the resulting mixture for 1 hour. Remove the solvent under reduced pressure and dissolve the crude acid chloride in dry THF (20 mL). In a separate flask, dissolve 2-AMINO-4- (3-TRIFLUOROMETHYL-PYRIDIN-2-YL)-BENZAMIDE (2.35 g, 8. 37 mmol) in dry THF (40 mL) and pyridine (0.727 g, 9.19 mmol) and cool to 0C. Add the solution containing the crude acid chloride dropwise to the second solution. Allow the mixture to warm to room temperature and stir for 1 hour. Add a solution of 10% NaOH (aq) (20 mL) to the mixture and stir the solution for 1 hour. Concentrate the mixture (-20 mL), dilute with water (20 mL), and acidify with conc. HCI. Extract the resulting solution with ETOAC (3 x 50 mL). Wash the combined organic extracts with brine and dry over NA2S04. Remove the solvent under reduced pressure to yield the title compound as a white solid.

Reference： [1]Patent: CN110204522,2019,A .Location in patent: Paragraph 0024; 0025
[2]Recueil des Travaux Chimiques des Pays-Bas,1964,vol. 83,p. 81 - 93
[3]Synthetic Communications,1988,vol. 18,p. 1311 - 1322
[4]Journal of Organic Chemistry,1992,vol. 57,p. 3479 - 3482
[5]Journal of Organic Chemistry,1997,vol. 62,p. 7546 - 7547
[6]Journal of Medicinal Chemistry,1999,vol. 42,p. 706 - 721
[7]Journal of Organic Chemistry,2001,vol. 66,p. 697 - 706
[8]Journal of the American Chemical Society,2001,vol. 123,p. 9681 - 9682
[9]Patent: US5216001,1993,A
[10]Patent: US4576746,1986,A
[11]Chemistry - A European Journal,2008,vol. 14,p. 9240 - 9254
[12]Patent: WO2004/55003,2004,A1 .Location in patent: Page 57-58
[13]Journal of Organic Chemistry,2011,vol. 76,p. 1852 - 1873
[14]Angewandte Chemie - International Edition,2015,vol. 54,p. 15794 - 15798
Angew. Chem.,2015,vol. 127,p. 16020 - 16024,5
[15]Chemistry - A European Journal,2017,vol. 23,p. 13314 - 13318

3
[ 2033-24-1 ]
[ 27912-85-2 ]
[ 145122-40-3 ]

Reference： [1]Canadian Journal of Chemistry,1992,vol. 70,p. 1427 - 1445

4
[ 27912-85-2 ]
[ 110199-16-1 ]
[ 141805-86-9 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 4243 - 4249

5
[ 4126-60-7 ]
[ 27912-85-2 ]

Yield	Reaction Conditions	Operation in experiment
		Sodium metal (249mg, 10. [8MMOL)] was added to benzyl alcohol (30g, [278MMOL)] at room temperature under nitrogen and the reaction was stirred for 30 minutes. Methyl acrylate (25. 9ml, 259mmol) was then added dropwise and the reaction was stirred at room temperature for 18h. After quenching with saturated aqueous ammonium chloride solution [(200ML)] the mixture was extracted with ethyl acetate [(2X300M1)] and the combined organic extracts were washed with brine [(100MOI),] dried over magnesium sulphate and concentrated under reduced pressure. The residual oil was dissolved in ethanol [(300MOI)] and 1M aqueous sodium hydroxide solution [(300ML)] was added dropwise. After 3 hours the ethanol was removed under reduced pressure and the aqueous residue was washed with [DICHLOROMETHANE] [(200ML).] The aqueous phase was then acidified with 2N aqueous hydrochloric acid (150ml), extracted with [DICHLOROMETHANE] [(2X250ML)] and the combined organic extracts were dried over magnesium sulphate and concentrated under reduced pressure. The residual oil was dissolved in 10% aqueous potassium carbonate [SOLUTION (300ML),] washed with diethylether [(300ML)] and the aqueous phase was acidified to pH1 using concentrated hydrochloric acid. The mixture was then extracted with [DICHLOROMETHANE] [(2X300M1)] and the combined organic extracts were dried over magnesium sulphate and concentrated under reduced pressure to provide the title compound (44.4g) as a colourless oil.
	With sodium hydroxide; water; In ethanol; for 3h;	Sodium metal (249 mg, 10.8 mmol) was added to benzyl alcohol (30 g, 278 mmol) at room temperature under nitrogen and the reaction was stirred for 30 minutes. Methyl acrylate (25.9 ml, 259 mmol) was then added dropwise and the reaction was stirred at room temperature for 18 h. After quenching with saturated aqueous ammonium chloride solution (200 ml) the mixture was extracted with ethyl acetate (2×300 ml) and the combined organic extracts were washed with brine (100 ml), dried over magnesium sulphate and concentrated under reduced pressure. The residual oil was dissolved in ethanol (300 ml) and 1 M aqueous sodium hydroxide solution (300 ml) was added dropwise. After 3 hours the ethanol was removed under reduced pressure and the aqueous residue was washed with dichloromethane (200 ml). The aqueous phase was then acidified with 2N aqueous hydrochloric acid (150 ml), extracted with dichloromethane (2×250 ml) and the combined organic extracts were dried over magnesium sulphate and concentrated under reduced pressure. The residual oil was dissolved in 10% aqueous potassium carbonate solution (300 ml), washed with diethylether (300 ml) and the aqueous phase was acidified to pH1 using concentrated hydrochloric acid. The mixture was then extracted with dichloromethane (2×300 ml) and the combined organic extracts were dried over magnesium sulphate and concentrated under reduced pressure to provide the title compound (44.4 g) as a colourless oil. 1H NMR (300 MHz, CDCl3): delta=2.67 (t, 2H), 3.89 (t, 2H), 4.58 (s, 2H), 7.18 (m, 5H).

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322
[2]Journal of Organic Chemistry,1992,vol. 57,p. 4243 - 4249
[3]Patent: WO2004/31156,2004,A1 .Location in patent: Page 30
[4]Patent: US2005/54707,2005,A1 .Location in patent: Page/Page column 12

6
[ 106914-54-9 ]
[ 27912-85-2 ]

Reference： [1]Chemistry Letters,1986,p. 1385 - 1388

7
[ 27912-85-2 ]
[ 543-27-1 ]
C₁₅H₂₀O₅ [ No CAS ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

8
[ 27912-85-2 ]
[ 100-46-9 ]
[ 19340-79-5 ]

Reference： [1]Roczniki Chemii,1968,vol. 42,p. 57 - 68

9
[ 67-56-1 ]
[ 27912-85-2 ]
[ 4126-60-7 ]

Reference： [1]Organic Letters,2010,vol. 12,p. 2614 - 2617
[2]Journal of Organic Chemistry,1962,vol. 27,p. 2742 - 2746

10
[ 27912-85-2 ]
C₂₀H₂₂O₅ [ No CAS ]

Reference： [1]Journal of Carbohydrate Chemistry,1996,vol. 15,p. 459 - 464
[2]Journal of Polymer Science, Part A: Polymer Chemistry,2015,vol. 53,p. 2462 - 2468

11
[ 292638-85-8 ]
[ 100-51-6 ]
[ 27912-85-2 ]

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 9681 - 9682

12
[ 27912-85-2 ]
[ 71-36-3 ]
[ 257956-62-0 ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 191 - 198

13
[ 940877-17-8 ]
[ 27912-85-2 ]
[ 940877-21-4 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1951 - 1954

14
[ 850534-46-2 ]
[ 27912-85-2 ]
[ 940876-99-3 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1951 - 1954

15
[ 27912-85-2 ]
[ 940877-01-0 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1951 - 1954

16
[ 27912-85-2 ]
(6R)-2-(2-benzyloxyethyl)-2-methoxy-4-methylene-6-phenethyl-tetrahydropyran [ No CAS ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1951 - 1954

17
[ 27912-85-2 ]
[ 940877-22-5 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1951 - 1954

18
[ 27912-85-2 ]
{2-[(2S)-6-(2-benzyloxy-ethyl)-6-methoxy-4-methylene-tetrahydropyran-2-yl]ethoxy}-tert-butyl-diphenylsilane [ No CAS ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1951 - 1954

19
[ 100-44-7 ]
sodium-compound of acetoacetanilide [ No CAS ]
[ 27912-85-2 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 1951 - 1954

20
[ 27912-85-2 ]
[ 372161-02-9 ]

Reference： [1]Journal of the American Chemical Society,2001,vol. 123,p. 9681 - 9682

21
[ 27912-85-2 ]
3-benzyloxy-thiopropionic acid S-tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 697 - 706

22
[ 27912-85-2 ]
[ 326596-68-3 ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 697 - 706

23
[ 27912-85-2 ]
2-benzyloxymethyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-4-phenylselanylhexanethioic acid S-tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 697 - 706

24
[ 27912-85-2 ]
2-benzyloxymethyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-phenyl-4-phenylselanylhexanethioic acid S-tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2001,vol. 66,p. 697 - 706

25
[ 27912-85-2 ]
3-benzyloxy-1-butoxy-propan-1-ol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 191 - 198

26
[ 27912-85-2 ]
1-butoxy-3-benzyloxypropyl acetate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2000,vol. 65,p. 191 - 198

27
[ 27912-85-2 ]
[ 223679-68-3 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 706 - 721

28
[ 27912-85-2 ]
[ 223679-77-4 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 706 - 721

29
[ 27912-85-2 ]
[ 223679-05-8 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 706 - 721

30
[ 27912-85-2 ]
[ 1027601-95-1 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 706 - 721

31
[ 27912-85-2 ]
[ 197389-28-9 ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 7546 - 7547

32
[ 27912-85-2 ]
[ 1027940-69-7 ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 7546 - 7547

33
[ 27912-85-2 ]
(4R,5S)-3-((R)-3-Benzyloxy-2-fluoro-propionyl)-4-methyl-5-phenyl-oxazolidin-2-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 7546 - 7547

34
[ 27912-85-2 ]
(S)-3-Benzyloxy-2-fluoro-propionaldehyde [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 7546 - 7547

35
[ 27912-85-2 ]
(R)-3-Benzyloxy-2-fluoro-propionaldehyde [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1997,vol. 62,p. 7546 - 7547

36
[ 6328-48-9 ]
[ 27912-85-2 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

37
[ 27912-85-2 ]
[ 119027-79-1 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

38
[ 27912-85-2 ]
[ 119027-79-1 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

39
[ 27912-85-2 ]
[ 119027-78-0 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

40
[ 27912-85-2 ]
[ 119027-78-0 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

41
[ 27912-85-2 ]
[ 119027-80-4 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

42
[ 27912-85-2 ]
[ 119027-80-4 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

43
[ 100-51-6 ]
nickel [ No CAS ]
[ 27912-85-2 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 1311 - 1322

44
[ 27912-85-2 ]
[ 141805-87-0 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 4243 - 4249

45
[ 27912-85-2 ]
[ 141805-89-2 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 4243 - 4249

46
[ 27912-85-2 ]
[ 141805-88-1 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 4243 - 4249

47
[ 100-51-6 ]
BeCl₂ [ No CAS ]
[ 27912-85-2 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 4243 - 4249

48
[ 19790-60-4 ]
[ 27912-85-2 ]

Reference： [1]Chemistry Letters,1986,p. 1385 - 1388
[2]ChemPlusChem,2016,vol. 81,p. 1160 - 1165

49
[ 27912-85-2 ]
[ 139914-41-3 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 3479 - 3482

50
[ 27912-85-2 ]
[ 91350-71-9 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 3479 - 3482

51
[ 27912-85-2 ]
[ 93008-83-4 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1964,vol. 83,p. 81 - 93

52
[ 27912-85-2 ]
[ 19340-80-8 ]

Reference： [1]Roczniki Chemii,1968,vol. 42,p. 57 - 68

53
[ 27912-85-2 ]
[ 109346-67-0 ]
[ 473924-08-2 ]

Yield	Reaction Conditions	Operation in experiment
	With 1,1'-carbonyldiimidazole; In DMF (N,N-dimethyl-formamide); at 20℃; for 19h;	A suspension of magnesium turnings (1.74g, 71. 6mmol) in methanol [(85MI)] was heated at reflux under nitrogen for 1.5 hours, cooled to room temperature and the [P-KETO] acid from Preparation 4 (16.6g, [143MMOL)] was added. The reaction was stirred for 1.5 hours and the solvent was removed under reduced pressure to give the magnesium salt of the acid as a white solid. Meanwhile, the acid from Preparation 5 (12.9g, 71. [6MMOL)] was dissolved in [N,] [N'-DIMETHYLFORMAMIDE] (150ml) and [CARBONYLDIIMIDAZOLE] (12.8g, 78. [8MMOL)] was added portionwise under nitrogen at room temperature. This was stirred for 1 hour and then the magnesium salt from above was added as a solution in N, [N'-DIMETHYLFORMAMIDE] [(50ML).] Evolution of gas was noted, and the reaction was allowed to stir at room temperature for 18 hours. The mixture was concentrated under reduced pressure and the residual orange oil was dissolved in [DICHLOROMETHANE (300ML),] washed with 0.5M aqueous hydrochloric acid [(250ML)] containing methanol [(1 OML)] and the aqueous phase was separated and extracted with dichloromethane [(2X300ML).] The combined organic extracts were washed with brine (300ml) containing methanol (20ml), dried over magnesium sulphate, filtered and concentrated under reduced pressure. The residual orange oil was purified by flash chromatography on silica gel eluting with cyclohexane : ethyl acetate (80: 20, by volume) to provide the title compound (12. 0g) as an orange oil.
		A suspension of magnesium turnings (1.74 g, 71.6 mmol) in methanol (85 ml) was heated at reflux under nitrogen for 1.5 hours, cooled to room temperature and the beta-keto acid from Preparation 4 (16.6 g, 143 mmol) was added. The reaction was stirred for 1.5 hours and the solvent was removed under reduced pressure to give the magnesium salt of the acid as a white solid. Meanwhile, the acid from Preparation 5 (12.9 g, 71.6 mmol) was dissolved in N,N'-dimethylformamide (150 ml) and carbonyldiimidazole (12.8 g, 78.8 mmol) was added portionwise under nitrogen at room temperature. This was stirred for 1 hour and then the magnesium salt from above was added as a solution in N,N'-dimethylformamide (50 ml). Evolution of gas was noted, and the reaction was allowed to stir at room temperature for 18 hours. The mixture was concentrated under reduced pressure and the residual orange oil was dissolved in dichloromethane (300 ml), washed with 0.5M aqueous hydrochloric acid (250 ml) containing methanol (10 ml) and the aqueous phase was separated and extracted with dichloromethane (2×300 ml). The combined organic extracts were washed with brine (300 ml) containing methanol (20 ml), dried over magnesium sulphate, filtered and concentrated under reduced pressure. The residual orange oil was purified by flash chromatography on silica gel eluting with cyclohexane:ethyl acetate (80:20, by volume) to provide the title compound (12.0 g) as an orange oil. 1H NMR (400 MHz, CDCl3): delta=1.17 (t, 3H), 2.33 (q, 2H), 2.58 (t, 2H), 3.76 (t, 2H), 4.53 (s, 2H), 5.57 (s, 1H), 7.13 (m, 5H). LRMS (electrospray): m/z [MNa+] 257. Microanalysis: Found C, 71.77; H, 7.74. C14H18O3 requires C, 71.76; H, 7.69%.

Reference： [1]Patent: WO2004/31156,2004,A1 .Location in patent: Page 30-31
[2]Patent: US2005/54707,2005,A1 .Location in patent: Page/Page column 12

54
[ 127113-02-4 ]
[ 27912-85-2 ]

Yield	Reaction Conditions	Operation in experiment
		Add sodium hydride (2.22 g, 60% dispersion in mineral oil, 55.4 mmol) in small portions to a cold (0C) solution of benzyl alcohol (4.0 g, 37 mmol) in toluene (100 mL). Add ethyl 3-bromopropionate (8.0 g, 44 mmol) dropwise to the mixture, allow the resulting solution to warm to room temperature and stir for 1 hour. Quench the reaction with the addition of water until all bubbling ceases. Dilute the mixture with ethyl acetate (100 mL) and extract with water (100 mL) and brine (100 mL). Dry the organic extract over NA2S04 and remove the solvent under reduced pressure to yield the crude ester as a clear oil. Dissolve the oil in methanol (20 mL) and 6 N NAOH (20 mL), stir for 1 hour, concentrate the mixture (-20 mL) and dilute with water (20 mL). Extract the aqueous mixture once with CHZCLZ (40 mL). Acidify the aqueous phase with conc. HCI, extract with EtOAc (3 x 50 mL), and dry the combined EtOAc extracts over NA2SO4. Remove the solvent under reduced pressure to yield the title compound as a clear oil that solidifies upon standing

Reference： [1]Patent: WO2004/55003,2004,A1 .Location in patent: Page 57

Yield	Reaction Conditions	Operation in experiment
		Meanwhile, the acid from Preparation 57 (12.9 g, 71.6 mmol) was dissolved in dimethylformamide (150 ml) and carbonyldiimidazole (12.8 g, 78.8 mmol) was added portionwise under nitrogen at room temperature. This was stirred for 1 hour and the magnesium salt from above was added as a solution in dimethylformamide (50 ml). Evolution of gas was noted, and the reaction was allowed to stir at room temperature for 18 hours. The mixture was concentrated under reduced pressure and the residual orange oil was dissolved in dichloromethane (300 ml), washed with 0.5M aqueous hydrochloric acid (250 ml) containing methanol (10 ml) and the aqueous phase was separated and extracted with dichloromethane (2*300 ml). The combined organic extracts were washed with brine (300 ml) containing methanol (20 ml), dried over magnesium sulphate and concentrated under reduced pressure. The residual orange oil was purified by flash chromatography on silica gel eluding with cyclohexane:ethyl acetate (80:20, by volume) to provide the title compound (12.0 g) as an orange oil. 1H NMR (400 MHz, CDCl3): delta=1.17 (t, 3H), 2.33 (q, 2H), 2.58 (t, 2H), 3.76 (t, 2H), 4.53 (s, 2H), 5.57 (s, 1H), 7.13 (m, 5H).

56
[ 3143-02-0 ]
[ 79-37-8 ]
[ 27912-85-2 ]
3-methyl-3-oxetanylmethyl 3-benzyloxypropionate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran; N-methyl-acetamide; ethyl acetate; benzene;	(2) Oxalyl chloride (880 mg) was added to a solution of <strong>[27912-85-2]3-benzyloxypropionic acid</strong> (1.04 g) in benzen (10 ml). Subsequently, dimethylformamide (100 mg) was added. After the resultant mixture was stirred for 30 minutes at room temperature, benzen was distilled off. Azeotropic distillation was performed twice through use of benzen (10 ml), and the resultant residue was dissolved in tetrahydrofuran (10 ml). To the solution were added 3-methyl-3-oxetanyl-methyl alcohol (620 mg) and then triethylamine (620 mg). The mixture was stirred for 5 hours at room temperature. Ethyl acetate was added to the reaction mixture, followed by washing with sat. aq. K2 CO3, water, 1N-HCl, water, and saturated brine and then drying over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure, and the residue was purified by silica gel column chromatography (ethyl acetate-hexane 2:1), to give 1.01 g of 3-methyl-3-oxetanylmethyl 3-benzyloxypropionate as a pale yellow oil. 1 H-NMR(CDCl3, ppm, TMS): 1.32(3H, s), 2.67(2H, t, J=6.4 Hz), 3.77(2H, t, J=6.4 Hz), 4.20(2H, s), 4.36(2H, d, J=6.1 Hz), 4.51(2H, t, J=6.1 Hz), 4.53(2H, s), 7.24-7.39(5H, m); IR(CDCl3)cm-1: 3012, 2968, 2878, 1736, 1455, 1379, 1365, 1249, 1183, 1103, 1072, 981, 834

Reference： [1]Patent: US6008224,1999,A

57
jones reagent [ No CAS ]
[ 4799-68-2 ]
[ 27912-85-2 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; acetone;	(1) To 3-benzyloxy-1-propanol (1.66 g) dissolved in acetone (10 ml) was added 2N Jones reagent (10 ml) while cooling on ice, and the mixture was stirred for 4 hours at room temperature. Ethyl acetate was added, and the resultant mixture was washed with water. The organic layer was extracted with a sat. aq. K2 CO3, and the aqueous layer was washed with ethyl acetate. The washed material was acidified with dilute HCl, again extracted with ethyl acetate, then washed with saturated brine. Drying over anhydrous magnesium sulfate and concentrating under reduced pressure yielded 1.27 g of 3-benzyloxypropionic acid as a colorless crystals. 1 H-NMR(CDCl3, ppm, TMS): 2.67(2H, t, J=6.4 Hz), 3.75(2H, t, J=6.4 Hz), 4.55(2H, s), 7.25-7.38(5H, m) IR(KBr)cm-1: 3430, 3032, 2927, 1716, 1455, 1366, 1235, 1201, 1104, 1072, 739, 698

Reference： [1]Patent: US6008224,1999,A

58
[ 27912-85-2 ]
[ 147004-25-9 ]
[ 147004-61-3 ]

Yield	Reaction Conditions	Operation in experiment
		1) 10.36. 10-[5-[2-(benzyloxy)ethyl]-1,2,4-oxadiazol-3yl]-3-chloro-9H-imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine, m.p. 143-145 C., from 3-chloro-9H-imidazo[1,5-a]-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxamidoxime and 3-(benzyloxy) propionic acid;

Reference： [1]Patent: US5387585,1995,A

59
[ 27912-85-2 ]
[ 6638-79-5 ]
[ 1004112-07-5 ]

Reference： [1]Angewandte Chemie - International Edition,2007,vol. 46,p. 8875 - 8879
[2]Journal of Heterocyclic Chemistry,2012,vol. 49,p. 221 - 226

60
[ 27912-85-2 ]
[ 1035845-79-4 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium aluminium deuteride; In tetrahydrofuran; at 0 - 20℃;	Step 1: To a mixture of L1AID4 (850mg, 20.2mmol) in THF (25mL) at 0 C under vigorous stirring is added 3-(benzyloxy) propanoic acid (3.2 g, 17.7 mmol) in batches. The mixture temperature is kept under 5 C during addition process. The mixture is then stirred at room temperature overnight and cooled to 0 C. Water (0.85mL) and NaOH (15%, 0.85mL) are slowly added to quench the reaction. The solvents are removed and the residue is diluted with dichloromethane (lOOmL) and dried over MgSCU. MgSCU is filtered and the filtrate is evaporated to dryness. The product 3-(benzyloxy)-l,l-dideuteriopropan-l-ol is obtained as a pale solid (2.86 g, yield 96%). This product is used directly in the next step without further purification.

Reference： [1]Angewandte Chemie - International Edition,2008,vol. 47,p. 3254 - 3257
[2]Patent: WO2019/183341,2019,A1 .Location in patent: Paragraph 00128

61
[ 1187056-61-6 ]
[ 27912-85-2 ]
[ 1187056-63-8 ]

Reference： [1]Tetrahedron,2009,vol. 65,p. 6304 - 6309

62
[ 27912-85-2 ]
[ 1268600-38-9 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 1852 - 1873

63
[ 64-17-5 ]
[ 27912-85-2 ]
[ 127113-02-4 ]

Yield	Reaction Conditions	Operation in experiment
57%	With sulfuric acid;Inert atmosphere; Reflux;	To a solution of 17(500 mg, 2.77 mmol) in ethanol was added conc. H2SO4(cat.) and the solution heated at reflux overnight. The solution was allowed tocool and was evaporated in vaccuo. The yellow residue was dissolved in EtOAcand washed with sat. aq. NaHCO3 and brine, dried (Na2SO4),filtered and concentrated to provide the title compound as a yellow oil (330mg, 1.59 mmol, 57%).1H NMR: (400 MHz; CDCl3): 1.28 (3H,t, J = 7.2 Hz, OCH2CH3), 2.64 (2H, t, J = 6.3 Hz, BnOCH2), 3.78 (2H, t, J= 6.3 Hz, CH2COOEt), 4.18(2H, q, J = 7.2 Hz, OCH2CH3), 4.56 (2H,s, CH2Ph), 7.28-7.35 (5H,m, ArCH).13CNMR: (100 MHz; CDCl3): 14.20 (CH3), 35.22 (CH2), 60.52 (CH2),65.66 (CH2), 73.10 (CH2Ph),127.64, 127.66, 128.37, 138.10, (ArCH), 171.60 (C(O)).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 1889 - 1893
[2]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

64
[ 27912-85-2 ]
[ 1356140-33-4 ]

Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

65
[ 27912-85-2 ]
C₁₈H₃₀O₄ [ No CAS ]

Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

66
[ 27912-85-2 ]
C₁₈H₂₆O₆ [ No CAS ]

Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

67
[ 27912-85-2 ]
diethyl 5-[2-(benzyloxy)ethyl]nonanedioate [ No CAS ]

Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

68
[ 27912-85-2 ]
[ 1356140-37-8 ]

Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

69
[ 27912-85-2 ]
[ 1356140-41-4 ]

Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

70
[ 27912-85-2 ]
[ 1356140-43-6 ]

Reference： [1]Chemistry - An Asian Journal,2012,vol. 7,p. 143 - 155

71
[ 27912-85-2 ]
[ 1357561-14-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,2012,vol. 49,p. 221 - 226

72
[ 27912-85-2 ]
[ 1357561-15-9 ]
C₁₈H₁₆ClN₃O₃ [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2012,vol. 49,p. 221 - 226

73
[ 27912-85-2 ]
(3S,4S)-3-(benzyloxymethyl)-4,6-diphenyl-1-tosyl-3,4-dihydropyridin-2(1H)-one [ No CAS ]
(3R,4S)-3-(benzyloxymethyl)-4,6-diphenyl-1-tosyl-3,4-dihydropyridin-2(1H)-one [ No CAS ]

Reference： [1]Organic Letters,2013,vol. 15,p. 4956 - 4959

74
[ 100-02-7 ]
[ 27912-85-2 ]
C₁₆H₁₅NO₅ [ No CAS ]

Reference： [1]Organic Letters,2013,vol. 15,p. 4956 - 4959

75
[ 27912-85-2 ]
[ 67-63-0 ]
[ 84098-45-3 ]

Yield	Reaction Conditions	Operation in experiment
78%		Isopropyl 3-hydroxypropanoate (E-3a) To a solution of <strong>[27912-85-2]3-benzyloxypropanoic acid</strong> (27.7 mmol) in propan-2-ol (40 mL) under nitrogen at 0 C. was added dropwise thionyl chloride (30.5 mmol). The reaction mixture was allowed to reach room temperature over 30 minutes and stirred at room temperature overnight. The mixture was diluted with CH2Cl2 and washed with a saturated solution of NaHCO3 and brine. The organic layer was dried on Na2SO4, filtered and concentrated under reduced pressure. The crude was diluted with isopropanol (80 mL) and Pd(OH)2 (20%, 1 g) in isopropanol was added. The system (reaction in a stainless steel reactor) was purged with nitrogen, vacuum and H2 and the reaction mixture was stirred under H2 atmosphere (3 bars) overnight at room temperature. The reaction mixture was filtered through autocup and the precipitate was washed with isopropanol. The filtrates were concentrated under reduced pressure and dried under vacuum pump to give the expected compound in 78% yield. 1H NMR (CDCl3, 400 MHz) delta (ppm) 1.26 (d, J=6.31 Hz, 6H), 2.19 (brs, 1H), 2.54 (t, J=5.56 Hz, 2H), 3.86 (t, J=5.56 Hz, 2H), 5.06 (heptuplet, J=6.25 Hz, 1H).

Reference： [1]Patent: US2013/315867,2013,A1 .Location in patent: Paragraph 0415; 0416

76
[ 1187056-61-6 ]
[ 27912-85-2 ]
C₂₂H₃₂O₅ [ No CAS ]

Reference： [1]Synlett,2014,vol. 25,p. 817 - 820

77
[ 27912-85-2 ]
[ 104-38-1 ]
1,4-bis((3-benzyloxypropanoyloxy)ethoxy)benzene [ No CAS ]

Reference： [1]New Journal of Chemistry,2015,vol. 39,p. 4115 - 4127

78
[ 27912-85-2 ]
C₂₀H₂₆O₅ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 15794 - 15798
Angew. Chem.,2015,vol. 127,p. 16020 - 16024,5

79
[ 27912-85-2 ]
C₂₈H₄₁NO₆ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 15794 - 15798
Angew. Chem.,2015,vol. 127,p. 16020 - 16024,5

80
[ 27912-85-2 ]
C₃₈H₅₂N₂O₇ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 15794 - 15798
Angew. Chem.,2015,vol. 127,p. 16020 - 16024,5

81
[ 27912-85-2 ]
C₂₅H₃₄N₂O₇ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2015,vol. 54,p. 15794 - 15798
Angew. Chem.,2015,vol. 127,p. 16020 - 16024,5

82
[ 100-39-0 ]
[ 27912-85-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 1889 - 1893

83
[ 27912-85-2 ]
1-(3-(benzyloxy)propanoyl)azacyclotridecan-2-one [ No CAS ]

Reference： [1]Chemistry - A European Journal,2017,vol. 23,p. 13314 - 13318
[2]Chemistry - A European Journal,2018,vol. 24,p. 13947 - 13953

84
[ 27912-85-2 ]
(rac)-(2S,3S)-3-[[6-(2-benzyloxyethyl)-2-(5,7-difluoro-1H-indazol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid [ No CAS ]

Reference： [1]Patent: WO2017/133670,2017,A1

85
[ 27912-85-2 ]
ethyl 5-benzyloxy-2-fluoro-3-oxopentanoate [ No CAS ]

Reference： [1]Patent: WO2017/133670,2017,A1

86
[ 27912-85-2 ]
6-(2-(benzyloxy)ethyl)-2-(5,7-difluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)-5-fluoropyrimidin-4-ol [ No CAS ]

Reference： [1]Patent: WO2017/133670,2017,A1

87
[ 27912-85-2 ]
6-(2-(benzyloxy)ethyl)-2-(5,7-difluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)-5-fluoropyrimidin-4-yltrifluoromethanesulfonate [ No CAS ]

Reference： [1]Patent: WO2017/133670,2017,A1

88
[ 27912-85-2 ]
(rac)-(2S₃,S)-methyl 3-((6-(2-(benzyloxy)ethyl)-2-(5,7-difluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)-5-fluoropyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylate [ No CAS ]

Reference： [1]Patent: WO2017/133670,2017,A1

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H260	In contact with water releases flammable gases which may ignite spontaneously
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Health hazards
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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
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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
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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. 27912-85-2 ] {[proInfo.proName]}

Quality Control of [ 27912-85-2 ]

Related Doc. of [ 27912-85-2 ]

Product Details of [ 27912-85-2 ]

Calculated chemistry of [ 27912-85-2 ]

Physicochemical Properties

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Application In Synthesis of [ 27912-85-2 ]

[ 27912-85-2 ] Synthesis Path-Upstream 1~2

[ 27912-85-2 ] Synthesis Path-Downstream 1~88

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Aryls

Ethers

Carboxylic Acids

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[ 27912-85-2 ]