129150-68-1|tert-Butyl 3-hydroxyphenethylcarbamate| Ambeed

Structure of 129150-68-1

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Quality Control of [ 129150-68-1 ] Purity: 97% SDS Specification

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Product Details of [ 129150-68-1 ]

CAS No. :	129150-68-1
Formula :	C₁₃H₁₉NO₃
M.W :	237.30
SMILES Code :	O=C(OC(C)(C)C)NCCC1=CC=CC(O)=C1
MDL No. :	MFCD24448669
InChI Key :	OWIZBOBVXITREP-UHFFFAOYSA-N
Pubchem ID :	11031911

Safety of [ 129150-68-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 129150-68-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	6
Fraction Csp3	0.46
Num. rotatable bonds	6
Num. H-bond acceptors	3.0
Num. H-bond donors	2.0
Molar Refractivity	66.79
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	58.56 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.42
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	2.53
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.46
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.	2.07
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	1.96
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.29

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.77
Solubility	0.403 mg/ml ; 0.0017 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.	-3.41
Solubility	0.0931 mg/ml ; 0.000392 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	-3.59
Solubility	0.061 mg/ml ; 0.000257 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	No
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	No
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.	-5.95 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	0.0 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)	1.97

Application In Synthesis of [ 129150-68-1 ]

* 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 [ 129150-68-1 ]

[ 129150-68-1 ] Synthesis Path-Downstream 1~42

1
[ 161634-73-7 ]
[ 129150-68-1 ]
[ 129150-69-2 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

2
[ 132513-29-2 ]
[ 129150-68-1 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogen;palladium 10% on activated carbon; In ethanol; under 2068.65 Torr;	Step B [2-(3-Hydroxy-phenyl)-ethyl]-carbamic acid tert-butyl ester; 1 g of Pd/C 10% was added to a solution of 13 g (0.039 mol) of [2-(3-benzyloxy-phenyl)- ethyl]-carbamic acid tert-butyl ester in 100 ml of ethanol. The mixture was hydrogenated at 40 psi overnight. The catalyst was filtered off and washed with ethanol. The solvent was removed under vacuum and 9.4 g of the title compound were obtained as a colourless oil in quantitative yield.1H-NMR CDCl3: 7.22-7.12 (m, IH); 6.78-6.66 (m, 3H); 4.56 (bs, IH); 3.42-3.30 (m, 2H); 2.74 (t, 2H); 1.44 (S, 9H).
98%	With palladium on activated charcoal; hydrogen; In methanol; at 20℃;Inert atmosphere;	A round-bottomed flask fitted with stir bar was charged with tert-butyl {2-[3- (benzyloxy)phenyl]ethyl}carbamate (Intermediate 68; 1 .43g, 0.OO4mol)in MeOH (5OmL) The flask was filled with Argon, and then Pd/C (143mg, O.OOlmol) was added employing an Argon cone stream to avoid solvent ignition. The flask was coupled with a quick-fit T-adaptor with one outlet to the hydrogen balloon and the other to the vacuum line. The flask was emptied by connecting it to the vacuum and then filled with hydrogen. This op-eration was repeated twice. The reaction mixture was stirred overnight at room tempera-ture. The solid was filtered through a Celite pad and concentrated under reduced pressure to give the title compound as a white solid (980mg, 98%).LRMS (m/z): 238 (M+1)+
	With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃;Product distribution / selectivity;	To a solution of Intermediate 54 (1.4 g, 4.37 mmol) in methanol (50 ml_) was added palladium on charcoal (10%, 0.143 g). The reaction mixture was hydrogenated under a balloon pressure at room temperature overnight. The catalyst was filtered through Celite and the solvent removed under reduced pressure to give the title compound as a solid, which was used in the next step without further purification. MS (M+): 238.

	With hydrogen;palladium 10% on activated carbon; In methanol; under 1810.07 Torr; for 16h;	The 2-(3-Benzyloxyphenyl)-(tert-butoxycarbonyl)ethylamine obtained in Step 1 and 10% Pd/C (1.3 g) in MeOH (240 ml), was hydrogenated in a Parr apparatus for 16 h at 35 psi. The catalyst was removed by filtration on Celite pad and the solvent was evaporated under reduced pressure. The crude oil was used without further purification.1H NMR (300 MHz, CDCl3): delta 7.19 (dd, J=7.8 Hz, J=7.8 Hz, J=7.8 Hz, 1H), 6.82-6.66 (m, 3H), 4.56 (bs, 1H), 3.39 (dt, J=7.0 Hz, J=6.3 Hz, 2H), 2.76 (t, J=7.0 Hz, 2H), 1.46 (s, 9H). ESI+MS: calcd for C13H19NO3: 237.30; found: 238.2 (MH+).
	With hydrogen;palladium 10% on activated carbon; In methanol; under 1810.07 Torr; for 16h;	The 2-(3-Benzyloxyphenyl)-(tert-butoxycarbonyl)ethylamine obtained in Step 1 and 10% Pd/C (1.3 g) in MeOH (240 ml), was hydrogenated in a Parr apparatus for 16h at 35 psi. The catalyst was removed by filtration on Celite pad and the solvent was evaporated under reduced pressure. The crude oil was used without further purification.1H NMR (300 MHz, CDCl3): delta 7.19 (dd, J = 7.8 Hz, J = 7.8 Hz, IH), 6.82 - 6.66 (m, 3H), 4.56 (bs, IH), 3.39 (dt, J = 7.0 Hz, J = 6.3 Hz, 2H), 2.76 (t, J = 7.0 Hz, 2H), 1.46 (s, 9H). ESI+MS: calcd for C13Hi9NO3: 237.30; found: 238.2 (MH+).

References: [1]Patent: WO2007/71311,2007,A1 .Location in patent: Page/Page column 55-56.
[2]Patent: WO2014/95920,2014,A1 .Location in patent: Page/Page column 70.
[3]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.
[4]Patent: WO2009/68177,2009,A1 .Location in patent: Page/Page column 39.
[5]Patent: US2010/210631,2010,A1 .Location in patent: Page/Page column 14.
[6]Patent: WO2008/151702,2008,A1 .Location in patent: Page/Page column 33.

3
[ 110-78-1 ]
[ 129150-68-1 ]
propyl-carbamic acid 3-(2-<i>tert</i>-butoxycarbonylamino-ethyl)-phenyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

4
[ 24424-99-5 ]
[ 588-05-6 ]
[ 129150-68-1 ]

Yield	Reaction Conditions	Operation in experiment
58.6%	With potassium carbonate; In water; at 23℃; for 24h;	General procedure: Serotonin creatinine sulfate monohydrate (1.0 equiv, 18.8 mmol) orthe appropriate scaffold was dissolved in H2O (80 mL). Potassiumcarbonate (2.0 equiv, 37.6 mmol) was added all at once and reaction was stirredwith a dry stir bar. Di-tert-butyl dicarbonate (1.0 equiv, 18.8 mmol) was addedall at once via syringe and reaction was stirred for 24 hours at 23C exposedto the atmosphere (no argon). The product was then extracted with 3x10 mL EtOAcand then washed with 20 mL of H2O, 20 mL of 5% HCl, and 20 mL of brine.The organic portion was then filtered through MgSO4 and solvent wasevaporated off under reduced pressure, leaving a sticky green solid.
	With potassium carbonate; In 1,4-dioxane; water; at 0 - 20℃; for 1.5h;Product distribution / selectivity;	Obtained from Intermediate 28 (11 g, 80.2 mmol), potassium carbonate (23.1 g) and di-tert-butyl dicarbonate (11.2 g, 51.3 mmol) by the same procedure described in Intermediate 20. The title compound was obtained as a solid (10.8 g) and used in the next step without further purification. MS (M+): 238.
	In tetrahydrofuran; water; at 20℃; for 16h;	A 33% solution of HBr in acetic acid (150 ml) was cooled to 0 C. and 3-methoxy phenethylamine (10.0 g, 66.0 mmol) was added portionwise. The mixture was heated to 80 C. and stirred for 16 h. The solvent was evaporated under reduced pressure and the residue was dissolved in water (160 ml). 4 M NaOH (15 ml) was added followed by 2 M of NaOH (130 ml). A solution of boc2O (15.8 g, 72.6 mmol) in THF (160 ml) was added dropwise and the mixture was stirred at room temperature for 16 h. The upper organic layer of the resulting mixture was separated and the aqueous layer was extracted with CH2Cl2 (3×100 ml). The combined organic solutions were dried over Na2SO4, filtered and the solvent was evaporated under reduced pressure. The crude title compound (16.8 g) was obtained as a brown gum that was used in the following steps without further purification.ESI+MS: calcd for C13H19NO3: 237.3; found: 182.1 (MH+-t-butyl, major fragment).

	With triethylamine; In tetrahydrofuran; at 20℃;Cooling with ice;	A solution of 2-(3-hydroxyphenyl)ethylamine (5.15 g, 29.7 mmol) in THF (65 mL) was treated with Et3N (9.30 mL, 2.2 equiv) and cooled on an ice-water bath. Di-tert-butyldicarbonate (6.80 g, 31.1 mmol) was added and the cooling bath was removed. After approx. 0.5 h THF (35 mL) and Et3N (5.0 mL) were added to improve solubility. After stirring overnight, the reaction mixture was diluted with EtOAc, washed with water and satd aq NaCl solution, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was dissolved in acetone (100 mL) and treated with benzyl bromide (3.90 mL, 33 mmol) and K2CO3 (4.50 g, 33 mmol). The reaction mixture was heated at 50 C for 19 h. The solvent was removed under reduced pressure. The residue was partitioned between CH2Cl2 and 2 M aq NaOH. The organic layer was washed with satd aq NaCl solution, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The crude product, containing a small amount of residual benzyl bromide, was deprotected using general procedure 5 to give 2-(3-benzyloxyphenyl)ethylamine hydrochloride as a white solid, 5.49 g.
	With triethylamine; In tetrahydrofuran; for 0.5h;Cooling with ice;	Cyclopenta[2,3]pyrrolo[2,1-a]isoquinoline-3-nitromethyl, 1,2,3,3a,4,5,7,8-octahydro-10-benzyloxy-2-methyl-5-oxo-(2S,3R,3aS,12bR) A solution of 2-(3-hydroxyphenyl)ethyl amine (5.15 g, 29.7 mmol) in THF (65 mL) was treated with Et3N (9.3 mL, 2.2 eq.) and cooled on an ice-water bath. Di-t-butyldicarbonate (6.8 g, 31.1 mmol) was added and the cooling bath was removed. After approx. 0.5 h, THF (35 mL) and Et3N (5 mL) were added to improve solubility. After stirring o.n., the reaction mixture was diluted with EtOAc, washed with water and sat. aq. NaCl solution, dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was dissolved in acetone (100 mL) and treated with benzyl bromide (3.9 mL, 33 mmol) and K2CO3 (4.5 g, 33 mmol). The reaction mixture was heated at 50 C. for 19 h. The solvent was removed under reduced pressure. The residue was partitioned between dichloromethane and 2 M aq. NaOH. The organic layer was washed with sat. aq. NaCl solution, dried over anhydrous sodium sulfate and concentrated under reduced pressure. The crude product, containing a small amount of residual benzyl bromide, was deprotected by treatment with p-dioxane (20 mL) and 4 M HCl in dioxane (50 mL) at r.t. for 2 h. The reaction mixture was diluted with Et2O and the solid precipitate was filtered off, washed with Et2O and dried to give 2-(3-benzyloxyphenyl)ethyl amine hydrochloride as a white solid, 5.49 g. HPLC-(Method A)-tr=2.85 min. (94%). 1H-NMR (300 MHz, DMSO-d6): delta=8.04 (broad s, 3H, NH3+), 7.34-7.42 (m, 4H), 7.22 (t, J=7.7 Hz, 1H), 6.80-6.91 (m, 3H), 5.07 (s, 2H, PhCH2O), 3.00 (m, 2H), 2.81-2.85 (m, 2H).

References: [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 5539 - 5544.
[2]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.
[3]Patent: WO2009/68177,2009,A1 .Location in patent: Page/Page column 28.
[4]Patent: US2010/210631,2010,A1 .Location in patent: Page/Page column 14.
[5]Tetrahedron,2013,vol. 69,p. 242 - 256.
[6]Patent: US2013/237524,2013,A1 .Location in patent: Paragraph 0214.
[7]Chemical Communications,2015,vol. 51,p. 4231 - 4233.

5
[ 42252-34-6 ]
[ 129150-68-1 ]
[ 209546-54-3 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

6
[ 129150-68-1 ]
[ 51493-02-8 ]
[ 209546-52-1 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

7
[ 129150-68-1 ]
[ 109-90-0 ]
[2-(3-ethylcarbamoyloxy-phenyl)-ethyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

8
[ 129150-68-1 ]
[ 79-44-7 ]
[ 209546-51-0 ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

9
[ 129150-68-1 ]
dimethyl-carbamic acid 3-(2-prop-2-ynylamino-ethyl)-phenyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

10
[ 129150-68-1 ]
ethyl-methyl-carbamic acid 3-(2-prop-2-ynylamino-ethyl)-phenyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

11
[ 129150-68-1 ]
methyl-propyl-carbamic acid 3-(2-prop-2-ynylamino-ethyl)-phenyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

12
[ 129150-68-1 ]
dimethyl-carbamic acid 3-(2-amino-ethyl)-phenyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

13
[ 129150-68-1 ]
ethyl-methyl-carbamic acid 3-(2-amino-ethyl)-phenyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

14
[ 129150-68-1 ]
methyl-propyl-carbamic acid 3-(2-amino-ethyl)-phenyl ester; hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2002,vol. 45,p. 5260 - 5279.

15
[ 621-54-5 ]
[ 129150-68-1 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

16
[ 57668-34-5 ]
[ 129150-68-1 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

17
[ 129150-68-1 ]
3-{4-[3-(2-Amino-ethyl)-phenoxy]-phenyl}-propionic acid methyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

18
[ 129150-68-1 ]
[ 120363-32-8 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

19
[ 129150-68-1 ]
3-{4-[3-(2-tert-Butoxycarbonylamino-ethyl)-phenoxy]-phenyl}-propionic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

20
[ 129150-68-1 ]
[ 129150-71-6 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

21
[ 129150-68-1 ]
3-(4-{3-[2-(2-tert-Butoxycarbonylamino-acetylamino)-ethyl]-phenoxy}-phenyl)-propionic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

22
[ 129150-68-1 ]
[ 120363-40-8 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.
[2]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.
[3]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

23
[ 129150-68-1 ]
[ 129150-81-8 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

24
[ 129150-68-1 ]
[ 129150-75-0 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

25
[ 129150-68-1 ]
(S)-2-(3-{4-[3-(2-tert-Butoxycarbonylamino-ethyl)-phenoxy]-phenyl}-propionylamino)-3-(4-hydroxy-phenyl)-propionic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

26
[ 129150-68-1 ]
3-[4-(3-{2-[(S)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-phenyl)-propionylamino]-ethyl}-phenoxy)-phenyl]-propionic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

27
[ 129150-68-1 ]
[ 129150-76-1 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

28
[ 129150-68-1 ]
[ 120363-28-2 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

29
[ 129150-68-1 ]
[ 129150-82-9 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

30
[ 129150-68-1 ]
[ 120363-34-0 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

31
[ 129150-68-1 ]
[ 120363-43-1 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

32
[ 129150-68-1 ]
(S)-2-(3-{4-[3-(2-tert-Butoxycarbonylamino-ethyl)-phenoxy]-phenyl}-propionylamino)-3-(4-hydroxy-phenyl)-propionic acid pentafluorophenyl ester [ No CAS ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

33
[ 129150-68-1 ]
[ 120363-35-1 ]

References: [1]Journal of Organic Chemistry,1990,vol. 55,p. 6000 - 6017.

34
[ 24424-99-5 ]
[ 3458-98-8 ]
[ 144-55-8 ]
[ 129150-68-1 ]

Yield	Reaction Conditions	Operation in experiment
13.9 g (88%)	In tetrahydrofuran; dichloromethane hexane;	REFERENCE EXAMPLE 6 N-(t-butoxycarbonyl)-2-(3-hydroxyphenyl)-ethylamine 3-Hydroxyphenethylamine hydrochloride (11.5 g, 66.2 mmol) and 1.0N aqueous sodium bicarbonate (100 mL) were dissolved in 100 mL of THF and cooled to 5 C. Di-t-butyl dicarbonate (14.5 g, 66.2 mmol) in 100 mL of THF was added dropwise. The reaction was allowed to warm to ambient temperature overnight, then diluted with water, extracted three times with ethyl acetate, and the organic extracts dried over MgSO4 and concentrated in vacuo. The product was recrystallized in two crops from hexane-dichloromethane to provide 13.9 g (88%) of the title compound as a tan solid, mp 79-82 C.

References: [1]Patent: US5874436,1999,A .

35
[ 5470-18-8 ]
[ 129150-68-1 ]
tert-butyl [2-[3-(3-nitro-pyridin-2-yloxy)phenyl]ethyl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92.5%	With potassium carbonate; In N,N-dimethyl-formamide;	(2) A mixture of 2-chloro-3-nitropyridine (4.76 g, 30 mmols), <strong>[129150-68-1]N-tert-butoxycarbonyl-3-hydroxyphenethylamine</strong> (7.11 g, 30 mmols), potassium carbonate (4.14 g, 30 mmols) and N,N-dimethylformamide (50 ml) was stirred at 100C for 12 hours. The reaction mixture was cooled, then poured into water, and then extracted with ethyl acetate. The extract was washed with water, and then dried with anhydrous magnesium sulfate, and the solvent was evaporated away. The residue was purified through silica gel column chromatography to give an yellow oil of tert-butyl [2-[3-(3-nitro-2-pyridyloxy)phenyl]ethyl]carbamate (10.1 g, 92.5 %). Elemental Analysis for C18H21N3O5: Calcd.: C, 60.16; H, 5.89; N, 11.69 Found: C, 60.11; H, 5.98; N, 11.58 1H-NMR (CDCl3) delta: 1.43(9H,s), 2.83(2H,t,J=6.6Hz),

References: [1]Patent: EP1123918,2001,A1 .

36
[ 700-37-8 ]
[ 129150-68-1 ]
tert-butyl 2-[3-(5-chloro-2-nitrophenoxy)phenyl]ethylcarbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96.6%	With potassium carbonate; In N,N-dimethyl-formamide;	(1) A mixture of 4-chloro-2-fluoronitrobenzene (7.0 g, 40 mmols), <strong>[129150-68-1]N-tert-butoxycarbonyl-3-hydroxyphenethylamine</strong> (9.5 g, 40 mmols), potassium carbonate (5.5 g, 40 mmols) and N,N-dimethylformamide (100 ml) was stirred at 100 C for 12 hours. The reaction mixture was cooled, then poured into water, and extracted with ethyl acetate. The extract was washed with water, and then dried with anhydrous magnesium sulfate, and the solvent was evaporated away. The residue was purified through silica gel column chromatography to give an oil of tert-butyl 2-[3-(5-chloro-2-nitrophenoxy)phenyl]ethylcarbamate (15.2 g, 96.6 %). Elemental Analysis for C19H21N2O5Cl: Calcd.: C, 58.09; H, 5.39; N, 7.13 Found: C, 57.93; H, 5.42; N, 6.84

References: [1]Patent: EP1123918,2001,A1 .

37
[ 24424-99-5 ]
[ 2039-67-0 ]
[ 129150-68-1 ]

Yield	Reaction Conditions	Operation in experiment
95.3%	With sodium hydroxide; hydrogen bromide; In diethyl ether;	(1) A mixture of 3-methoxyphenethylamine (21.9 ml, 150 mmols) and 47 % hydrobromic acid (100 ml) was stirred, while being heated under reflux, for 10 hours. The reaction mixture was cooled, and the solvent was evaporated away under reduced pressure. The residue was poured into water. To the resulting mixture, added was an aqueous solution (100 ml) of sodium hydroxide (6 g, 150 mmols), and stirred at room temperature for 30 minutes. Next, a diethyl ether solution (100 ml) of di-tert-butyl dicarbonate (32.7 g, 0.15 mmols) was dropwise added thereto at 0C over a period of 2 hours. The reaction mixture was stirred at 0C for 12 hours, and then extracted with diethyl ether. The extract was washed with brine, and then dried with anhydrous magnesium sulfate. This was concentrated under reduced pressure, and the residue was purified through silica gel column chromatography to give a crystal of N-tert-butoxycarbonyl-3-hydroxyphenethylamine (33.4 g, 95.3 %). m.p. 84-85C 1H-NMR (CDCl3) delta: 1.44(9H,s), 2,72(2H,t,J=6.8Hz), 3.32-3.42(2H,m), 4.65(1H,bs), 6.56(1H,bs), 6.70-6.76(3H,m),
	With sodium hydroxide; boron tribromide; sodium hydrogencarbonate; In tetrahydrofuran; dichloromethane;	Preparation 60 To a solution of 2-(3-methoxyphenyl)ethanamine (5.6 g) in dichloromethane (50 ml) was added 1M boron tribromide in dichloromethane (75 ml). The mixture was stirred at 20 C. for 16 hours and evaporated in vacuo. To the residue, saturated sodium bicarbonate (50 ml) and tetrahydrofuran (150 ml) were added. The pH value of the mixture was kept between 7 to 8 with 1N aqueous sodium hydroxide solution. To the mixture, a solution of di-tert-butyl dicarbonate (8.08 g) in tetrahydrofuran (10 ml) was added, stirred at 20 C. for 1 hour. The mixture was diluted with ethyl acetate and water. The organic layer was separated, washed with brine, dried over magnesium sulfate and evaporated to give tert-butyl 2-(3-hydroxyphenyl)ethylcarbamate (8.2 g). (+)ESI-MS m/z: 260 (M+Na)+
		Method B. A 33% solution of HBr in acetic acid (150 ml) was cooled to 0 C and 3-methoxy phenethylamine (10.0 g, 66.0 mmol) was added portionwise. The mixture was heated to 80 C and stirred for 16 h. The solvent was evaporated under reduced pressure and the residue was dissolved in water (160 ml). 4 M NaOH (15 ml) was added followed by 2 M of NaOH (130 ml). A solution of boc2theta (15.8 g, 72.6 mmol) in THF (160 ml) was added dropwise and the mixture was stirred at room temperature for 16 h. The upper organic layer of the resulting mixture was separated and the aqueous layer was extracted with CH2Cl2 (3x100 ml). The combined organic solutions were dried over Na2SO4, filtered and the solvent was evaporated under reduced pressure. The crude title compound (16.8 g) was obtained as a brown gum that was used in the following steps without further purification.ESI+MS: calcd for Ci3H]9NO3: 237.3; found: 182.1 (MH+- f-butyl, major fragment).

References: [1]Patent: EP1123918,2001,A1 .
[2]Patent: US2004/6143,2004,A1 .
[3]Patent: WO2008/151702,2008,A1 .Location in patent: Page/Page column 33.

38
[ 129150-68-1 ]
[ 456-42-8 ]
[ 942302-87-6 ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 20 - 50℃;	Step C [2-[3-(3-Fluoro-benzyloxy)-phenyl]-ethyl]-carbamic acid terr-butyl ester; 2.87 g (19.8 mmol) of l-chloromethyl-3-fluoro-benzene in 5 ml of dry dimethylformamide were added to a suspension of 4.66 g (19.6 mmol) of [2-(3-hydroxy-phenyl)-ethyl]-carbamic acid tert-butyl ester, 4 g of K2CO3 and 0.3 g of potassium iodide in 50 ml of dry dimethylformamide. The reaction was first stirred at room temperature overnight, then was heated up to 50 0C for 6 hours. After evaporation of the solvent, water was added to the residue and the product was extracted with ethyl acetate. 7 g of crude oil were obtained. Purification by flash chromatography using a mixture of ethyl acetate/hexane (1 :9 - * 2:8 gradient) gave 5.9 g (86% yield) of the title product as a colourless oil. 1H-NMR CDCl3: 7.40-6.68 (m, 8H); 5.05 (s, 2H); 4.53 (bs, IH); 3.44-3.30 (m, 2H); 2.77 (t, 2H); 1.44 (s, 9H).

References: [1]Patent: WO2007/71311,2007,A1 .Location in patent: Page/Page column 55-56.

39
methyl 4-bromo-(3-bromomethyl)benzoate [ No CAS ]
[ 129150-68-1 ]
[ 643094-24-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide;	Preparation 61 To a solution of tert-butyl 2-(3-hydroxyphenyl)-ethylcarbamate (730 mg) and potassium carbonate (893 mg) in N,N-dimethylformamide (10 ml) was added methyl 4-bromo-(3-bromomethyl)benzoate (1.52 g), and the mixture was stirred at room temperature for 16 hours. The mixture was partitioned between ethyl acetate and water. The organic layer was separated, washed with water and brine, dried over magnesium sulfate and evaporated under reduced pressure. The residue was purified by column chromatography on silica gel (hexane/ethyl acetate=2/1) to give methyl 4-bromo-3-[[3-[2-[(tert-butoxycarbonyl)amino]ethyl]phenoxy]methyl]-benzoate (970 mg). (+)ESI-MS m/z: 464 (M+H)+

References: [1]Patent: US2004/6143,2004,A1 .

40
[ 950679-07-9 ]
[ 129150-68-1 ]
[ 950679-08-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 60℃;	<strong>[129150-68-1]tert-butyl [2-(3-hydroxyphenyl)ethyl]carbamate</strong> (Preparation 35, 1.7g, 5.96mmol), potassium carbonate (1.65g, 11.9mmol), potassium iodide (5.Og, 0.03mmoi) and 2-{4-(benzyloxy)-3-[(1 R)- 3-(diisopropylamino)-1-phenylpropyl]phenyl}ethyl methanesulfonate (Preparation 36, 1.56g, 2.98mmol) were stirred in dimethylformamide (20ml) and stirred at 600C overnight. After cooling, water (250ml) and diethyl ether (250ml) were added, organics separated and washed with water (100ml x 3), brine (150ml) then dried (magnesium sulphate) and the solvent removed in vacuo. The residue was purified by column chromatography on silica gel eluting with dichloromethane:methanol:880 ammonia (100/0/0 to 90/10/1.0 by volume) to furnish the title compound as an oil, 1.3g. LRMS: m/z 666 [M+H]+.

References: [1]Patent: WO2007/107828,2007,A2 .Location in patent: Page/Page column 59.

41
[ 24424-99-5 ]
[ 3458-98-8 ]
[ 129150-68-1 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In 1,4-dioxane; water; at 20℃; for 48h;	3-(2-aminoethyl)phenol hydrochloride (3g, 17.3mmol) and triethylamine (6.02ml, 43.2mmol) dissolved in water (15ml) and 1,4-dioxan (45ml) and di-tert-butyl dicarbonate (4.52g, 1.20mmol) added. Mixture stirred at room temperature for 2 days. Diethyl ether (100ml) and hydrogen chloride (2M in water, 100ml) were then added and organics separated and washed with saturated aqueous sodium hydrogen carbonate (100ml), then brine (100ml) then dried (magnesium sulphate) and the solvent was removed in vacuo to furnish the title compound as a clear gum, 4.42g. LRMS: m/z 260 [M+Na]+.

References: [1]Patent: WO2007/107828,2007,A2 .Location in patent: Page/Page column 58.

42
[ 109-65-9 ]
[ 129150-68-1 ]
[ 1092977-07-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetone; for 72h;Reflux;	Step 2: 2-(3-Butoxyphenyl)-(tert-butoxycarbonyl)ethylamine To a solution in acetone (240 ml), of 2-(3-hydroxyphenyl)-(tert-butoxycarbonyl)ethylamine obtained in Step 1, K2CO3 (19.8 g) and 1-bromobutane (15 ml) were added. The suspension was refluxed for 3 days and the solvent was evaporated under reduced pressure. The residue was dissolved in H2O (200 ml) and extracted with CH2Cl2 (2*200 ml). The solvent was eliminated under reduced pressure and the residue was purified by flash chromatography (petroleum ether/EtOAc 85:15) affording 1 (11.3 g, 81% over 3 steps) of the title compound as colorless oil. 1H NMR (300 MHz, CDCl3): delta 7.22 (dd, J=7.6 Hz, J=7.6 Hz, 1H), 6.81-6.72 (m, 3H), 4.55 (bs, 1H), 3.97 (t, J=6.3 Hz, 2H), 3.39 (dt, J=6.5 Hz, J=6.5 Hz, 2H), 2.78 (t, J=7.1 Hz, 2H), 1.78 (m, 2H), 1.51 (m, 2H), 1.45 (s, 9H), 0.99 (t, J=7.3 Hz, 3H). ESI+MS: calcd for C17H27NO3: 293.41; found: 294.1 (MH+).
	With potassium carbonate; In acetone; for 72h;Heating / reflux;	Step 2: 2-(3-Butoxyphenyl)-(tert-butoxycarbonyl)ethylamine. To a solution in acetone (240 ml), of 2-(3-hydroxyphenyl)-(tert-butoxycarbonyl)ethylamine obtained in Step 1, K2CO3 (19.8 g) and 1 -bromobutane (15 ml) were added. The suspension was refluxed for 3 days and the solvent was evaporated under reduced pressure. The residue was dissolved in H2O (200 ml) and extracted with CH2Cl2 (2x200 ml). The solvent was eliminated under reduced pressure and the residue was purified by flash chromatography (petroleum ether/EtOAc 85:15) affording 1 (11.3 g, 81% over 3 steps) of the title compound as colorless oil.1H NMR (300 MHz, CDCl3): delta 7.22 (dd, J = 7.6 Hz, J = 7.6 Hz, IH), 6.81 - 6.72 (m, 3H), 4.55 (bs, IH), 3.97 (t, J = 6.3 Hz, 2H), 3.39 (dt, J = 6.5 Hz, J = 6.5 Hz, 2H), 2.78 (t, J = 7.1 Hz, 2H), 1.78 (m, 2H), 1.51 (m, 2H), 1.45 (s, 9H), 0.99 (t, J = 7.3 Hz, 3H). ESI+MS: calcd for C7H27NO3: 293.41; found: 294.1 (MH+).

References: [1]Patent: US2010/210631,2010,A1 .Location in patent: Page/Page column 14.
[2]Patent: WO2008/151702,2008,A1 .Location in patent: Page/Page column 33-34.

Historical Records

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Bouveault-Blanc Reduction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Ester Cleavage • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

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[ 129150-68-1 ]

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CAS No.: 129150-68-1

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CAS No.: 129150-68-1

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CAS No.: 129150-68-1

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[ 129150-68-1 ] Synthesis Path-Downstream 1~42

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Aryls

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