3101-60-8|4-tert-Butylphenyl glycidyl ether| Ambeed

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Structure of 3101-60-8

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Quality Control of [ 3101-60-8 ] Purity: 98% SDS Specification

COA

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Product Details of [ 3101-60-8 ]

CAS No. :	3101-60-8
Formula :	C₁₃H₁₈O₂
M.W :	206.28
SMILES Code :	CC(C1=CC=C(OCC2CO2)C=C1)(C)C
MDL No. :	MFCD00005136
InChI Key :	HHRACYLRBOUBKM-UHFFFAOYSA-N
Pubchem ID :	18360

Safety of [ 3101-60-8 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H315-H319-H340
Precautionary Statements:	P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501
Class:	6.1
UN#:	2810
Packing Group:	Ⅲ

Computational Chemistry of [ 3101-60-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	6
Fraction Csp3	0.54
Num. rotatable bonds	4
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	60.79
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	21.76 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	3.1
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.26
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.76
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.28
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.6
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.0

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.2
Solubility	0.129 mg/ml ; 0.000624 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.39
Solubility	0.0838 mg/ml ; 0.000406 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.82
Solubility	0.0313 mg/ml ; 0.000152 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	Yes
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.24 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.37

Application In Synthesis of [ 3101-60-8 ]

* 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 [ 3101-60-8 ]

[ 3101-60-8 ] Synthesis Path-Downstream 1~54

1
[ 98-54-4 ]
[ 106-89-8 ]
[ 3101-60-8 ]

Yield	Reaction Conditions	Operation in experiment
76%	With potassium carbonate; In acetonitrile;	(a) 4-tert-Butyl-1-(2-oxiranylmethoxy)benzene A mixture of epichlorohydrin (15.3 g; 0.165 mol), 4-tert-butylphenol (5.0 g; 0.033 mol) and potassium carbonate (6.9 g; 0.050 mol) in acetonitrile (50 mL) was refluxed for 5 h. The resulting heterogeneous mixture was cooled to below reflux temperature and vacuum filtered through fritted glass. The organics were concentrated to give the crude product (7.9 g) as a liquid. Flash chromatography on silica gel (CH2Cl2:EtOAc; 19:1) gave the desired product (5.2 g; 76percent) as a liquid. 1H NMR (CDCl3): delta 1.33 (s, 9H), 2.78 (m, 1H), 2.92 (t, 1H), 3.36 (m, 1H), 3.97 (dd, 1H), 4.21 (dd, 1H), 6.88 (d, 2H), 7.32 (d, 2H).
43.79%		General procedure: A mixture NaH (3eq) and compound 2in anhydrous THF (25ml) were put in round bottom flask. After 1 h ofstirring under nitrogen atmosphere at room temperature, epichlorohydrin (5eq)in THF was dropwise added into the reaction mixture. The mixture was hold atreflux for 8 h. After cooling to room temperature, the solution mixture waspoured into water (100 ml) and then extracted with Et2O (3 × 50 ml).The organic layers were combined and dried over anhydrous Na2SO4.After evaporation of the solvent under vacuum, the residue was purified bycolumn chromatography (petroleum ether: ethyl acetate = 20: 10) to afford thedesired intermediate 3 in 30percent yield.

References: [1]Patent: US6291475,2001,B1 .
[2]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 2423 - 2432.
[3]Patent: US2221818,1938, .
[4]Revue Roumaine de Chimie,2000,vol. 45,p. 731 - 737.
[5]Tetrahedron Letters,2013,vol. 54,p. 6307 - 6309.
[6]European Journal of Medicinal Chemistry,2014,vol. 80,p. 135 - 144.

2
[ 582-33-2 ]
[ 3101-60-8 ]
[ 60377-65-3 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

3
[ 120-47-8 ]
[ 3101-60-8 ]
[ 70193-83-8 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

4
[ 94-13-3 ]
[ 3101-60-8 ]
[ 60377-15-3 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

5
[ 18982-18-8 ]
[ 3101-60-8 ]
[ 70193-85-0 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

6
[ 18982-18-8 ]
[ 3101-60-8 ]
[ 60377-14-2 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

7
[ 19438-10-9 ]
[ 3101-60-8 ]
[ 60377-17-5 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

8
[ 3943-97-3 ]
[ 3101-60-8 ]
[ 70193-89-4 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

9
[ 3943-97-3 ]
[ 3101-60-8 ]
[ 60377-18-6 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

10
[ 5597-50-2 ]
[ 3101-60-8 ]
[ 70192-90-4 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

11
[ 5597-50-2 ]
[ 3101-60-8 ]
[ 60377-56-2 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

12
[ 4191-73-5 ]
[ 3101-60-8 ]
[ 70193-84-9 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

13
[ 4191-73-5 ]
[ 3101-60-8 ]
[ 60377-16-4 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

14
[ 2563-97-5 ]
[ 3101-60-8 ]
[ 5255-96-9 ]

References: [1]Bulletin of the Chemical Society of Japan,1966,vol. 39,p. 2490 - 2494.

15
[ 84697-08-5 ]
[ 3101-60-8 ]
[ 70193-88-3 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

16
[ 3943-95-1 ]
[ 3101-60-8 ]
[ 60377-21-1 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

17
[ 61389-68-2 ]
[ 3101-60-8 ]
[ 60377-58-4 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

18
[ 99-76-3 ]
[ 3101-60-8 ]
[ 70193-82-7 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

19
[ 99-76-3 ]
[ 3101-60-8 ]
[ 60377-13-1 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

20
prop-2-yn-1-yl 4-hydroxybenzoate [ No CAS ]
[ 3101-60-8 ]
[ 70193-86-1 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

21
methoxymethyl 4-hydroxybenzoate [ No CAS ]
[ 3101-60-8 ]
[ 70193-87-2 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

22
(E)-3-(4-Hydroxy-phenyl)-acrylic acid 2-methoxy-ethyl ester [ No CAS ]
[ 3101-60-8 ]
[ 70193-90-7 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

23
[ 116144-68-4 ]
[ 3101-60-8 ]
[ 70193-91-8 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

24
[ 208932-51-8 ]
[ 3101-60-8 ]
[ 70193-92-9 ]

References: [1]Patent: DE2735856,1979, .
Chem.Abstr.,1979,vol. 91.

25
1-(6-Amino-hexylamino)-3-(4-tert-butyl-phenoxy)-propan-2-ol [ No CAS ]
[ 3101-60-8 ]
1-(4-tert-Butyl-phenoxy)-3-{6-[3-(4-tert-butyl-phenoxy)-2-hydroxy-propylamino]-hexylamino}-propan-2-ol [ No CAS ]

References: [1]Patent: CH599924,1978, .
Patent: DE2260444,1974, .
Chem.Abstr.,1974,vol. 81.

26
[ 94530-69-5 ]
[ 3101-60-8 ]
[ 60377-20-0 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

27
[ 3101-60-8 ]
[ 619-45-4 ]
[ 66876-35-5 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

28
[ 65659-36-1 ]
[ 3101-60-8 ]
[ 119319-37-8 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 765 - 771.

29
[ 3101-60-8 ]
[ 3210-65-9 ]

References: [1]Journal of Sulfur Chemistry,2012,vol. 33,p. 351 - 361.
[2]Journal of Organic Chemistry,2003,vol. 68,p. 2525 - 2527.
[3]Heteroatom Chemistry,2008,vol. 19,p. 97 - 99.
[4]Journal of Organic Chemistry,1980,vol. 45,p. 4254 - 4255.

30
[ 3101-60-8 ]
[ 28713-50-0 ]
1-(4-tert-Butyl-phenoxy)-3-[3-(4-tert-butyl-phenoxy)-2-hydroxy-propylsulfanyl]-propan-2-ol [ No CAS ]

References: [1]Tetrahedron Letters,1993,vol. 34,p. 3363 - 3366.

31
[ 3101-60-8 ]
1-(4-tert-Butyl-phenoxy)-3-mercapto-propan-2-ol [ No CAS ]

References: [1]Tetrahedron Letters,1993,vol. 34,p. 3363 - 3366.

32
[ 3101-60-8 ]
1-Bromo-3-(4-tert-butyl-phenoxy)-propan-2-ol [ No CAS ]

References: [1]Journal of Organic Chemistry,1987,vol. 52,p. 1680 - 1686.

33
[ 75-91-2 ]
[ 3101-60-8 ]
1-tert.-Butylperoxy-3-(4-tert.-butylphenoxy)-2-hydroxypropan [ No CAS ]

References: [1]Journal of Chemical Research, Miniprint,1985,p. 2948 - 2962.

34
[ 527-73-1 ]
[ 3101-60-8 ]
[ 188264-54-2 ]

References: [1]Bioorganic and Medicinal Chemistry,1997,vol. 5,p. 591 - 599.

35
[ 3101-60-8 ]
[ 191084-13-6 ]
1-(4-tert-Butyl-phenoxy)-3-[(4-fluoro-benzyl)-(2-phenyl-propyl)-amino]-propan-2-ol [ No CAS ]

References: [1]Tetrahedron Letters,1997,vol. 38,p. 3357 - 3360.

36
[ 3101-60-8 ]
[ 191084-12-5 ]
1-(4-tert-Butyl-phenoxy)-3-[(3,3-diphenyl-propyl)-(4-methyl-benzyl)-amino]-propan-2-ol [ No CAS ]

References: [1]Tetrahedron Letters,1997,vol. 38,p. 3357 - 3360.

39
[ 79-10-7 ]
[ 3101-60-8 ]
[ 64598-15-8 ]

References: [1]Revue Roumaine de Chimie,2000,vol. 45,p. 731 - 737.

40
[ 95-20-5 ]
[ 3101-60-8 ]
3-(4-tert-butyl-phenoxy)-2-(2-methyl-1H-indol-3-yl)-propan-1-ol [ No CAS ]
1-(4-tert-butyl-phenoxy)-3-(2-methyl-1H-indol-3-yl)-propan-2-ol [ No CAS ]

References: [1]Synlett,2002,p. 1550 - 1552.

41
[ 3101-60-8 ]
3,4-dihydro-6-(tert-butyl)-H-1-benzopyran-3-ol [ No CAS ]

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 5964 - 5965.

42
[ 959701-71-4 ]
[ 3101-60-8 ]
1'-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]spiro[naphtho[1,2-b][1,4]oxathiine-2,4'-piperidine]-5,6-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29%	With lithium perchlorate; In acetonitrile; at 80℃; for 16h;	To a mixture of spiro[naphtho[1,2-b][1,4]oxathiine-2,4'-piperidine]-5,6-dione (0.15 g, 0.5 mmol) in acetonitrile (3.0 mL) was added 2-[(4-tert-butylphenoxy)methyl]oxathiine (0.11 g, 0.55 mmol) followed by lithium perchlorate (0.058 g, 0.55 mmol). The reaction mixture was stirred at 80° C. for 16 hours. The solvent was removed under vacuum. The crude product was purified by flash column chromatography (SiO2, 100percent EtOAc to 2percent methanol in EtOAc) to give the desired product as a purple solid (0.072 g, 29percent). M.p.=137-140° C.; 400 MHz 1H NMR (CDCl3) delta: 8.05 (d, 1H), 7.75 (d, 1H), 7.65 (t, 1H), 7.5 (t, 1H), 7.35 (d, 2H), 6.9 (d, 2H), 4.15 (m, 1H), 4.0 (d, 2H), 2.95 (m, 3H), 2.8 (m, 2H), 2.65 (m, 2H), 2.55 (t, 2H), 2.15 (d, 2H), 1.9 (m, 2H), 1.3 (s, 9H); LCMS: 508 [M+H].
29%	With lithium perchlorate; In acetonitrile; at 80℃; for 16h;	E24.1. Synthesis of r-r3-(4-tert-butylphenoxy)-2-hydroxypropyl1spirornaphthori,2-biri,41oxatliiine-2,4'-piperidine1-5,6-dione (Compound 157)To a mixture of spiro[naphtho[l,2-Z)][l,4]oxatliime-2,4'-rhoiperidme]-5,6-dione (0.15 g, 0.5 mmol) in acetonitrile (3.0 mL) was added 2-[(4-tert-burylphenoxy)metliyl]oxirane (0.11 g, 0.55 mmol) followed by lithium perchlorate (0.058 g, 0.55 mmol). The reaction mixture was stirred at 80 0C for 16 hours. The solvent was removed under vacuum. The crude product was purified by flash <n="124"/>column chromatography (SiO2, 100percent EtOAc to 2percent methanol in EtOAc) to give the desired product as a purple solid (0.072 g, 29percent). M.p.=137-1400C; 400 MHz 1HNMR (CDCl3) delta: 8.05 (d, IH), 7.75 (d, IH), 7.65 (t, IH), 7.5 (t, IH), 7.35 (d, 2H), 6.9 (d, 2H), 4.15 (m, IH), 4.0 (d, 2H), 2.95 (m, 3H), 2. (m, 2H), 2.65 (m, 2H), 2.55 (t, 2H), 2.15 (d, 2H), 1.9 (m, 2H), 1.3 (s, 9H); LCMS: 508 [M+H].

References: [1]Patent: US2009/105166,2009,A1 .Location in patent: Page/Page column 73.
[2]Patent: WO2007/139569,2007,A1 .Location in patent: Page/Page column 122-123.

43
ammonium thiocyanate [ No CAS ]
[ 3101-60-8 ]
1-(4-tert-butyl-phenoxy)-3-thiocyanato-propan-2-ol [ No CAS ]

References: [1]Tetrahedron Letters,2004,vol. 45,p. 1291 - 1293.

44
[ 3101-60-8 ]
(2-Chloro-acetyl)-carbamic acid 1-(4-tert-butyl-phenoxymethyl)-2-(2-nitro-imidazol-1-yl)-ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,1997,vol. 5,p. 591 - 599.

45
[ 3101-60-8 ]
(2-Bromo-acetyl)-carbamic acid 1-(4-tert-butyl-phenoxymethyl)-2-(2-nitro-imidazol-1-yl)-ethyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,1997,vol. 5,p. 591 - 599.

46
[ 3101-60-8 ]
[ 60377-43-7 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

47
[ 3101-60-8 ]
[ 56488-59-6 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

48
[ 3101-60-8 ]
[ 60377-92-6 ]

References: [1]Patent: DE2460689,1976, .
Chem.Abstr.,1979,vol. 90.

49
[ 56490-94-9 ]
[ 3101-60-8 ]
N-[2-Hydroxy-3-(4-t-butylphenoxy)propyl]-1,1-dimethyl-2-(4-methoxyphenyl)ethylamine Hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride;	EXAMPLE 9: Preparation of N-[2-Hydroxy-3-(4-t-butylphenoxy)propyl]-1,1-dimethyl-2-(4-methoxyphenyl)ethylamine Hydrochloride, Compound 6 STR9 Using the method of Example 5, supra, 4-t-butylphenyl glycidyl ether (206 mg, 1 mmol) and 1,1-dimethyl-2-(4-methoxyphenyl)ethylamine (269 mg, 1.5 mmol) were used to prepare the free base of the title compound. The hydrochloride was prepared by dilution of the reaction mixture with HCl (3 mmol) and water, which caused the product to precipitate. The mixture was heated to effect solution and allowed to cool slowly to crystallize the product. The crystals were collected by filtration, washed with water/MeOH, and dried under vacuum to give 106 mg of the title compound as a white solid: GC/EI-MS, m/z (rel. int.) 370 (M-15, 0.1), 265 (19), 264 (100), 163 (8), 121 (20), 114 (9), 91 (7), 71 (20), 70 (21), 58 (10), 57 (12).

References: [1]Patent: US6022894,2000,A .

50
[ 98-54-4 ]
[ 67-68-5 ]
[ 106-89-8 ]
[ 3101-60-8 ]

Yield	Reaction Conditions	Operation in experiment
	In water; ethyl acetate; mineral oil;	PREPARATIVE EXAMPLE 1 Glycidyl 4-t-butylphenyl ether A suspension was obtained by adding 50 ml of anhydrous dimethyl sulphoxide to 3.23 g (73.3 mmol) of sodium hydride (as a 55percent w/w suspension in mineral oil) which had been washed with dry hexane under a nitrogen atmosphere. 10.0 g (66.6 mmol) of 4-t-butylphenol was added slowly, dropwise, to the suspension, with ice cooling. After the 4-t-butylphenol had been added, the mixture was allowed to return to room temperature and was then stirred for one hour. 15.5 ml (200 mmol) of epichlorhydrin was added to the mixture, which was then stirred at 40°C for one hour. At the end of this time, 300 ml of water was added to the reaction mixture, which was then extracted three times, each time with 100 ml of ethyl acetate. The organic layers were combined, brought to neutrality with dilute aqueous hydrochloric acid, washed with a saturated aqueous sodium chloride solution, dried over anhydrous sodium sulphate and concentrated by evaporation under reduced pressure to afford an oil. The oil was purified by distillation under reduced pressure (140 150/2-2.5 mmHg) to obtain 13.3 g (yield: 96.9percent) of glycidyl 4-t-butylphenyl ether. Nuclear Magnetic Resonance Spectrum (CDCl3) delta ppm: 7.30 (doublet, J=8Hz, 2H), 6.85 (doublet, J=8Hz, 2H), 4.30-4.07 (doublet of doublets, J=3 and 10Hz, 1H), 4.03-3.78 (doublet of doublets, J=5 and 10Hz, 1H), 3.45-3.15 (multiplet, 1H), 2.95-2.60 (multiplet, 2H), 1.35 (singlet, 9H). Following similar procedures to that of Preparative Example 1, but using appropriate starting materials, quantities and conditions, the compounds of Preparative Examples 2 to 7 were prepared.

References: [1]Patent: EP583971,1994,A1 .

51
[ 52829-07-9 ]
[ 3101-60-8 ]
[ 155302-75-3 ]

Yield	Reaction Conditions	Operation in experiment
77.9%		EXAMPLE 34 Di{2,2,6,6-tetramethyl-1-[2-hydroxy-3-(4-t-butylphenoxy)propyl]-4-piperidyl} sebacate (Compound No. 144) Following a procedure similar to that of Example 1, but using 4.8 g (10 mmol) of di(2,2,6,6-tetramethyl-4-piperidyl) sebacate and 12.4 g (60 mmol) of glycidyl 4-t-butylphenyl ether, prepared as described in Preparative Example 1, and purifying the product by silica gel column chromatography (the eluent used was ethyl acetate: hexane in a ratio of 1: 5 by volume), 6.95 g (yield: 77.9percent) of the target compound was obtained as crystals. Melting point: 107 - 108°C Infrared Absorption Spectrum (KBr) numaxcmmin1: 3225, 1732, 1251, 1162

References: [1]Patent: EP583971,1994,A1 .

52
[ 62782-03-0 ]
[ 3101-60-8 ]
[ 155302-72-0 ]

Yield	Reaction Conditions	Operation in experiment
75.2%		EXAMPLE 30 Di{2,2,6,6-tetramethyl-1-[2-hydroxy-3-(4-t-butylphenoxy)propyl]-4-piperidyl} succinate (Compound No. 78) Following a procedure similar to that of Example 1, but using 3.0 g (7.56 mmol) of di(2,2,6,6-tetramethyl-4-piperidyl) succinate and 6.23 g (30.2 mmol) of glycidyl 4-t-butylphenyl ether, prepared as described in Preparative Example 1, and purifying the product by silica gel column chromatography (the eluent used was ethyl acetate: hexane in a ratio of 1: 5 by volume), 4.60 g (yield: 75.2percent) of the target compound was obtained as an amorphous powder. Infrared Absorption Spectrum (KBr) numaxcmmin1: 3446, 1733, 1249, 1182

References: [1]Patent: EP583971,1994,A1 .

53
[ 26275-88-7 ]
[ 3101-60-8 ]
4-benzoyloxy-2,2,6,6-tetramethyl-1-[2-hydroxy-3-(4-t-butylphenoxy)propyl]piperidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73.2%		EXAMPLE 18 4-Benzoyloxy-2,2,6,6-tetramethyl-1-[2-hydroxy-3-(4-t-butylphenoxy)propyl]piperidine (Compound No. 31) Following a procedure similar to that of Example 1, but using 4.0 g (15.3 mmol) of 4-benzoyloxy-2,2,6,6-tetramethylpiperidine and 9.47 g (45.9 mmol) of glycidyl 4-t-butylphenyl ether, prepared as described in Preparative Example 1, and purifying the product by silica gel column chromatography (the eluent used was ethyl acetate: hexane in a ratio of 1: 10 by volume), 5.24 g (yield: 73.2percent) of the target compound was obtained as crystals. Melting point: 111 - 112°C Infrared Absorption Spectrum (KBr) numaxcmmin1: 3300, 1715, 1278, 1114

References: [1]Patent: EP583971,1994,A1 .

54
[ 24886-40-6 ]
[ 3101-60-8 ]
[ 155302-74-2 ]

Yield	Reaction Conditions	Operation in experiment
62.6%		EXAMPLE 32 Di{2,2,6,6-tetramethyl-1-[2-hydroxy-3-(4-t-butylphenoxy)propyl]-4-piperidyl} adipate (Compound No. 90) Following a procedure similar to that of Example 1, but using 3.0 g (7.07 mmol) of di(2,2,6,6-tetramethyl-4-piperidyl) adipate and 5.84 g (28.3 mmol) of glycidyl 4-t-butylphenyl ether, prepared as described in Preparative Example 1, and purifying the product by silica gel column chromatography (the eluent used was ethyl acetate: hexane in a ratio of 1: 10 by volume), 3.70 g (yield: 62.6percent) of the target compound was obtained as an amorphous powder. Infrared Absorption Spectrum (KBr) numaxcmmin1: 3450, 1732, 1248, 1181

References: [1]Patent: EP583971,1994,A1 .

Historical Records

Technical Information

• Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Epoxidation • Friedel-Crafts Reaction • Hydrogenolysis of Benzyl Ether • Nomenclature of Ethers • Preparation of Alkylbenzene • Preparation of Ethers • Reactions of Benzene and Substituted Benzenes • Reactions of Epoxides • Reactions of Ethers • Vilsmeier-Haack Reaction

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CAS No.: 3101-60-8

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CAS No.: 3101-60-8

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