[ CAS No. 1076199-21-7 ] {[proInfo.proName]}

Name: 1076199-21-7|tert-Butyl (2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate|97%
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Quality Control of [ 1076199-21-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1076199-21-7 ]

Product Details of [ 1076199-21-7 ]

CAS No. :	1076199-21-7	MDL No. :	MFCD09840081
Formula :	C₁₃H₂₆BrNO₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNDQONYTPMGMTM-UHFFFAOYSA-N
M.W :	356.25	Pubchem ID :	29974540
Synonyms :

Calculated chemistry of [ 1076199-21-7 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	14
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.24
TPSA :	66.02 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	4.36 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	2.07 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0283 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

Safety of [ 1076199-21-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1076199-21-7 ]

* 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 [ 1076199-21-7 ]

[ 1076199-21-7 ] Synthesis Path-Downstream 1~15

1
[ 1076199-21-7 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
36%	Stage #1: 2-((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)ethanol With sodium hydride In tetrahydrofuran; mineral oil for 0.5h; Stage #2: tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate In tetrahydrofuran at 0 - 40℃; for 6h;	4 A solution of B-2-b (219 mg, 0.509 mmol) in 2.5 mL of THF was treated with sodium hydride (60% dispersion in mineral oil, 20.4 mg, 0.509 mmol) and stirred for 30 mm. The mixture was cooled to 0 °C and treated with B-2-a (139 mg, 0.392 mmol) in 2.5 mL of THF. After heating to 40 °C for 6 h, the reaction was quenched with saturated NH4C1 (aq) and extracted with EtOAc. Purification of the crude material by flash column chromatography using silica gel provided 101 mg (36% yield) of the ether intermediate as a colorless oil.

Reference： [1]Current Patent Assignee: SCRIPPS RESEARCH - WO2015/38938, 2015, A1 Location in patent: Paragraph 0466; 0475

2
[ 106984-09-2 ]
tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With carbon tetrabromide; triphenylphosphine; In tetrahydrofuran; at 20℃; for 1h;	To a solution of 3 (200 mg, 0.68 mmol) and triphenylphosphine (358 mg, 1.36 mmol) in THF (4 mL) was added carbon tetrabromide (452 mg, 1.36 mmol) slowly at room temperature. The mixture was stirred at room temperaturefor 1 hr. Hexane (12 mL) was added to the mixture. Insoluble material was removed by filtration, then the filtrate was concentrated in vacuo. The residue was purified by column chromatography (eluted with 10%-50% EtOAc in hexane) to give 4 (216 mg, 0.606 mmol, 89 %) as colorless oil. 1H NMR (300 MHz, CDCl3) delta1.45 (9H, s), 3.28-3.37 (2H, m), 3.44-3.51 (2H, m), 3.52-3.57 (2H, m), 3.60-3.72 (8H, m), 3.82 (2H, t, J = 6.2 Hz), 5.02 (1H, brs).
26%		To a stirred solution of 87 2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethanol (100muL, 0.55mmol) in 88 dioxane (1mL) was added Boc2O (152muL, 0.66mmol). The mixture was stirred for 18hat rt and then evaporated under reduced pressure. The crude was taken up in DCM (6mL), washed with H2O (2×6mL) and brine (1×5mL), dried over MgSO4, filtered and evaporated under reduced pressure. The crude product was purified using flash silica column chromatography (99:1 DCM:MeOH) to yield the desired 89 <strong>[106984-09-2]tert-butyl N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)carbamate</strong> (24mg, 81.8mumol, 15%), as a pale yellow oil (Rf 0.52, 9:1 DCM:MeOH). 1H NMR (400MHz, CDCl3) delta 3.75-3.67 (m, 4H, O-CH2), 3.66-3.57 (m, 8H, O-CH2CH2-O), 3.52 (t, J=5.2Hz, 2H, O-CH2), 3.29 (t, J=5.2Hz, 2H, NH-CH2), 1.43 (s, 9H, CH3 t Bu). 13C NMR (101MHz, CDCl3) delta 156.31, 79.19, 72.77, 70.72, 70.67, 70.55, 70.36, 70.20, 61.76, 40.67, 28.56. HRMS-ESI calculated for C13H27NNaO6 [M+Na]+ 316.1731, found m/z 316.1738. A solution of 91 bromine (7.3muL, 0.14mmol) in 67 DCM (0.2mL) at 0C was added to a solution of 92 triphenylphosphine (37mg, 0.14mmol) and 93 Et3N (20muL, 0.14mmol) in anhydrous DCM (0.2mL) at 0C. Following stirring at 0C for 30min, a solution of 89 <strong>[106984-09-2]tert-butyl N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)carbamate</strong> (42mg, 0.14mmol) in DCM (0.2mL) was added dropwise. After stirring at 0C for 2h, the mixture was evaporated under reduced pressure. The crude product was purified using flash silica column chromatography (5:1 hexane:EA) to yield the desired 94 tert-butyl N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)carbamate (13mg, 36.5mumol, 26%) as a colourless oil. 1H NMR (400MHz, CDCl3) delta 5.03 (br s, 1H, NH), 3.81 (t, J=6.3Hz, 2H, O-CH2), 3.73-3.58 (m, 8H, O-CH2CH2-O), 3.54 (t, J=5.1Hz, 2H, O-CH2), 3.47 (tJ=6.3, 1.2Hz, 2H, CH2Br), 3.31 (q, J=5.6Hz, 2H, NH-CH2), 1.44 (s, 9H, CH3 t Bu). HRMS-ESI calculated for C13H26BrNNaO5 [M+Na]+ 378.0887, found m/z 378.0894. To a solution of 9e (13mg, 35.1mumol) in anhydrous DMF (0.7mL) was added NaH (60% by mass dispersion in mineral oil) (5.5mg, 0.14mmol). After stirring for 30min, a solution of tert-butyl N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)carbamate (12.5mg, 35.1mumol) in anhydrous DMF (0.6mL) was added. The reaction mixture was stirred for 18h, then quenched with H2O (1.5mL), extracted with EA (4×2mL), washed with H2O (2×7mL), dried over MgSO4, filtered and evaporated under reduced pressure. The crude product was purified using flash silica column chromatography (99:1 DCM:MeOH) and semi-preparative RP-HPLC to yield the desired 17 (6.88mg, 10.7mumol, 31%), as a white solid. 1H NMR (400MHz, DMSO-d6) delta 7.97 (s, 1H, ArH indole), 7.81-7.75 (m, 3H, ArH indole and MeOPh), 7.58 (d, J=9.0Hz, 1H, ArH indole), 7.12-7.05 (m, 2H, ArH MeOPh), 6.95 (dd, J=8.9, 2.5Hz, 1H, ArH indole), 6.74 (br s, 1H, NH), 4.21-4.07 (m, 4H, N1-CH2 & indole-O-CH2), 3.86 (s, 3H, O-CH3), 3.85-3.75 (m, 4H, O-CH2 & O-CH2 THP), 3.65-3.45 (m, 8H, O-CH2CH2-O), 3.37 (t, J=6.1Hz, 2H, O-CH2), 3.19 (td, J=11.7, 2.0Hz, 2H, O-CH2 THP), 3.05 (q, J=6.0Hz, 2H, NH-CH2), 2.13-2.02 (m, 1H, CH THP), 1.41-1.21 (m, 13H, O-CH2CH2 THP, CH3 t Bu). HRMS-ESI calculated for C35H48N2NaO9 [M+Na]+ 663.3252, found m/z 663.3247. Analytical RP-HPLC Rt=21.00min.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29
[2]European Journal of Medicinal Chemistry,2018,vol. 145,p. 770 - 789
[3]Patent: WO2015/38938,2015,A1
[4]Patent: WO2016/149501,2016,A2

3
[ 1246999-33-6 ]
tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With lithium bromide In acetone at 60℃; for 8h;	4 tert-Butyl 2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethylcarbamate (B-2-a). [0470j A solution of the tosylate (203 mg, 0.453 mmol) in 3.1 mL of anhydrous acetone was treated with LiBr (385 mg, 4.53 mmol). After stirring at 60 °C for 8 h, the solvent was removed and the resulting residue was dissolved in EtOAc. The organic mixture was washed with water, dried over MgSO4, filtered, and concentrated. Purification via flash column chromatography on silica gel gave 126 mg (78% yield) of the title compound as a colorless oil.
78%	With lithium bromide In acetone at 60℃; for 8h;	4 tert-Butyl 2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethylcarbamate (B-2-a). A solution of the tosylate (203 mg, 0.453 mmol) in 3.1 mL of anhydrous acetone was treated with LiBr (385 mg, 4.53 mmol). After stirring at 60 °C for 8 h, the solvent was removed and the resulting residue was dissolved in EtOAc. The organic mixture was washed with water, dried over MgSO4, filtered, and concentrated. Purification via flash column chromatography on silica gel gave 126 mg (78% yield) of the title compound as a colorless oil.

Reference： [1]Current Patent Assignee: SCRIPPS RESEARCH - WO2015/38938, 2015, A1 Location in patent: Paragraph 0466; 0470
[2]Current Patent Assignee: SCRIPPS RESEARCH - WO2016/149501, 2016, A2 Location in patent: Paragraph 0316

4
[ 1076199-21-7 ]
[ 2052301-10-5 ]
[ 2153487-22-8 ]

Yield	Reaction Conditions	Operation in experiment
66.4%	With potassium carbonate In N,N-dimethyl-formamide at 20 - 80℃; for 16h;	2-((S)-4-(4-chlorophenyl)-2,3 ,9-trimethyl-6H-thieno[3 ,2-f] [1 ,2,4ltriazolo [4,3 -a][1 ,4ldiazepin-6-yl)-N-(2-(2-(2-(2-((2-((S)-2,7-dioxoazepan-3-yl)-1 ,3-dioxoisoindolin-4- yl)amino)ethoxy)ethoxy)ethoxy)ethyl)acetamide (Compound 72) [0579] To a solution of (S)-4-amino-2-(2,7-dioxoazepan-3-yl)isoindoline-1,3- dione (100 mg, 0.35 mmol) and tert-butyl (2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl) carbamate (149 mg, 0.420 mmol) in DMF (10 mL) was added potassium carbonate (96.3 mg, 0.700 mmol) at rt. The reaction mixture was heated to 80°C for 16 hrs, cooled to rt and quenched with water and extracted with EA twice. The combined organic layers were dried, filtered, and concentrated providing the crude product which was purified on silica gel with petroleum/EA from 10%-100% providing (S)-tert-butyl (2-(2-(2-(2-((2-(2,7-dioxoazepan-3- yl)-1,3-dioxoisoindolin-4-yl) amino)ethoxy)ethoxy)ethoxy)ethyl)carbamate (130 mg, 66.4% yield). MS (ESI) m/z = 563 [M+H]+.

Reference： [1]Current Patent Assignee: BIOTHERYX INC - WO2017/201069, 2017, A1 Location in patent: Paragraph 0579

5
[ 1076199-21-7 ]
[ 2222582-25-2 ]
[ 2222293-70-9 ]

Yield	Reaction Conditions	Operation in experiment
31%	Stage #1: 3-(4-methoxybenzoyl)-1-[(oxan-4-yl)methyl]-1H-indol-5-ol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.5h; Stage #2: tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate In N,N-dimethyl-formamide; mineral oil at 20℃; for 18h;	tert-Butyl N-(2-{2-[2-(2-[3-(4-methoxybenzoyl)-1-[(oxan-4-yl)methyl]-1H-indol-5-yl]oxy}ethoxy)ethoxy]ethoxy}ethyl)carbamate (17) To a stirred solution of 87 2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethanol (100μL, 0.55mmol) in 88 dioxane (1mL) was added Boc2O (152μL, 0.66mmol). The mixture was stirred for 18hat rt and then evaporated under reduced pressure. The crude was taken up in DCM (6mL), washed with H2O (2×6mL) and brine (1×5mL), dried over MgSO4, filtered and evaporated under reduced pressure. The crude product was purified using flash silica column chromatography (99:1 DCM:MeOH) to yield the desired 89 tert-butyl N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)carbamate (24mg, 81.8μmol, 15%), as a pale yellow oil (Rf 0.52, 9:1 DCM:MeOH). 1H NMR (400MHz, CDCl3) δ 3.75-3.67 (m, 4H, O-CH2), 3.66-3.57 (m, 8H, O-CH2CH2-O), 3.52 (t, J=5.2Hz, 2H, O-CH2), 3.29 (t, J=5.2Hz, 2H, NH-CH2), 1.43 (s, 9H, CH3 t Bu). 13C NMR (101MHz, CDCl3) δ 156.31, 79.19, 72.77, 70.72, 70.67, 70.55, 70.36, 70.20, 61.76, 40.67, 28.56. HRMS-ESI calculated for C13H27NNaO6 [M+Na]+ 316.1731, found m/z 316.1738. A solution of 91 bromine (7.3μL, 0.14mmol) in 67 DCM (0.2mL) at 0°C was added to a solution of 92 triphenylphosphine (37mg, 0.14mmol) and 93 Et3N (20μL, 0.14mmol) in anhydrous DCM (0.2mL) at 0°C. Following stirring at 0°C for 30min, a solution of 89 tert-butyl N-(2-{2-[2-(2-hydroxyethoxy)ethoxy]ethoxy}ethyl)carbamate (42mg, 0.14mmol) in DCM (0.2mL) was added dropwise. After stirring at 0°C for 2h, the mixture was evaporated under reduced pressure. The crude product was purified using flash silica column chromatography (5:1 hexane:EA) to yield the desired 94 tert-butyl N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)carbamate (13mg, 36.5μmol, 26%) as a colourless oil. 1H NMR (400MHz, CDCl3) δ 5.03 (br s, 1H, NH), 3.81 (t, J=6.3Hz, 2H, O-CH2), 3.73-3.58 (m, 8H, O-CH2CH2-O), 3.54 (t, J=5.1Hz, 2H, O-CH2), 3.47 (tJ=6.3, 1.2Hz, 2H, CH2Br), 3.31 (q, J=5.6Hz, 2H, NH-CH2), 1.44 (s, 9H, CH3 t Bu). HRMS-ESI calculated for C13H26BrNNaO5 [M+Na]+ 378.0887, found m/z 378.0894. To a solution of 9e (13mg, 35.1μmol) in anhydrous DMF (0.7mL) was added NaH (60% by mass dispersion in mineral oil) (5.5mg, 0.14mmol). After stirring for 30min, a solution of tert-butyl N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)carbamate (12.5mg, 35.1μmol) in anhydrous DMF (0.6mL) was added. The reaction mixture was stirred for 18h, then quenched with H2O (1.5mL), extracted with EA (4×2mL), washed with H2O (2×7mL), dried over MgSO4, filtered and evaporated under reduced pressure. The crude product was purified using flash silica column chromatography (99:1 DCM:MeOH) and semi-preparative RP-HPLC to yield the desired 17 (6.88mg, 10.7μmol, 31%), as a white solid. 1H NMR (400MHz, DMSO-d6) δ 7.97 (s, 1H, ArH indole), 7.81-7.75 (m, 3H, ArH indole and MeOPh), 7.58 (d, J=9.0Hz, 1H, ArH indole), 7.12-7.05 (m, 2H, ArH MeOPh), 6.95 (dd, J=8.9, 2.5Hz, 1H, ArH indole), 6.74 (br s, 1H, NH), 4.21-4.07 (m, 4H, N1-CH2 & indole-O-CH2), 3.86 (s, 3H, O-CH3), 3.85-3.75 (m, 4H, O-CH2 & O-CH2 THP), 3.65-3.45 (m, 8H, O-CH2CH2-O), 3.37 (t, J=6.1Hz, 2H, O-CH2), 3.19 (td, J=11.7, 2.0Hz, 2H, O-CH2 THP), 3.05 (q, J=6.0Hz, 2H, NH-CH2), 2.13-2.02 (m, 1H, CH THP), 1.41-1.21 (m, 13H, O-CH2CH2 THP, CH3 t Bu). HRMS-ESI calculated for C35H48N2NaO9 [M+Na]+ 663.3252, found m/z 663.3247. Analytical RP-HPLC Rt=21.00min.

Reference： [1]Cooper, Anna G.; MacDonald, Christa; Glass, Michelle; Hook, Sarah; Tyndall, Joel D.A.; Vernall, Andrea J. [European Journal of Medicinal Chemistry, 2018, vol. 145, p. 770 - 789]

6
tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate [ No CAS ]
[ 62996-74-1 ]
tert-butyl 2-[[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-5,8,11-trioxa-2-azatridecan-13-yl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With potassium carbonate; potassium iodide; In N,N-dimethyl-formamide; at 80℃; for 17h;	General procedure: A mixture of 2a (50 mg, 0.11 mmol), 4 (59 mg, 0.17 mmol), K2CO3 (46 mg, 0.33 mmol), and KI (55 mg, 0.33 mmol) in DMF (0.4 mL) was stirred at 80 C for 5 hr. To this mixture was added 4 (60 mg), K2CO3 (45 mg, 0.32 mmol), and KI (55 mg, 0.33 mmol) in DMF (0.2 mL) and the mixture was stirred at 80 C for 12 hr. The mixture was quenched with water and extracted with EtOAc. The organic layer was separated, washed with water and brine, dried over MgSO4 and concentrated in vacuo. The residue was purified by preparative HPLC. The desired fraction was neutralized with sat. NaHCO3 aq. and half of the solvent was evaporated and extracted with EtOAc. The organic layer was separated, washed with water and brine dried over MgSO4 and concentrated in vacuo to give 5a (60 mg, 0.082 mmol, 75 %) as a pale yellow amorphous solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29

7
[ 1076199-21-7 ]
[ 126221-77-0 ]
[ 2411842-72-1 ]

Yield	Reaction Conditions	Operation in experiment
75%	With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 80℃; for 17h;	Tert-butyl (2-{2-[2-(2-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]amino}ethoxy)ethoxy]ethoxy}ethyl)carbamate (5a) A mixture of 2a (50 mg, 0.11 mmol), 4 (59 mg, 0.17 mmol), K2CO3 (46 mg, 0.33 mmol), and KI (55 mg, 0.33 mmol) in DMF (0.4 mL) was stirred at 80 °C for 5 hr. To this mixture was added 4 (60 mg), K2CO3 (45 mg, 0.32 mmol), and KI (55 mg, 0.33 mmol) in DMF (0.2 mL) and the mixture was stirred at 80 °C for 12 hr. The mixture was quenched with water and extracted with EtOAc. The organic layer was separated, washed with water and brine, dried over MgSO4 and concentrated in vacuo. The residue was purified by preparative HPLC. The desired fraction was neutralized with sat. NaHCO3 aq. and half of the solvent was evaporated and extracted with EtOAc. The organic layer was separated, washed with water and brine dried over MgSO4 and concentrated in vacuo to give 5a (60 mg, 0.082 mmol, 75 %) as a pale yellow amorphous solid. 1H NMR (300 MHz, CDCl3) δ1.43 (9H, s), 2.32-3.11 (8H, m), 3.17-3.75 (17H, m), 3.85 (1H, d, J = 3.4 Hz), 5.02 (2H, d, J = 4.2 Hz), 5.05-5.14 (1H, m), 6.31 (1H, brs), 6.57 (1H, d, J = 4.5 Hz), 7.26-7.51 (6H, m), 7.82-7.96 (2H, m), 9.41 (1H, d, J = 7.6 Hz). LC/MS m/z 728.3 (M + H).

Reference： [1]Hirozane, Yoshihiko; Toyofuku, Masashi; Yogo, Takatoshi; Tanaka, Yukiya; Sameshima, Tomoya; Miyahisa, Ikuo; Yoshikawa, Masato [Bioorganic and Medicinal Chemistry Letters, 2019, vol. 29, # 21]

8
[ 571190-30-2 ]
tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate [ No CAS ]
[ 76-05-1 ]
tert-butyl (2-(2-(2-(2-(4-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)carbamate trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%		To a suspension of Palbociclib (3-13, 100 mg, 0.22 mmol) in DMSO (5 mL) was added tert-butyl (2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate (3-14, 156 mg, 0.44 mmol) and DIPEA (0.115 mL, 0.66 mmol). The mixture was heated to 80 C and kept stirring for 48 hours. The mixture was then cooled down to room temperature, extracted, dried, filtered and concentrated. The residue was purified by reverse phase HPLC (5-95% Me OH in H2O) to give tert-butyl (2-(2-(2-(2-(4-(6-((6-acetyl-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)carbamate (3-15, TFA salt) as a yellow solid (103 mg, 65%). LC-MS: miz 723 [M+l] T I NMR (500 MHz, DMSO-cfe) d 10.34 (s, 1IT), 8.97 (s, HI), 8.12 (d,,/= 3.0 Hz, 1 1 1). 7.90 (d, J= 9.1Hz, 1H), 7.64-7.58 (m, 1H), 6.81-6.74 (m, 1H), 5.89-5.78 (m, 1H), 3.93-3.75 (m, 4H), 3 67-3.60 (m, 4H), 3.59-3.55 (m, 2H), 3.55-3.46 (m, 4H), 3.44-3.35 (m, 4IT), 3.27 (br, 2H), 3.15-3.01 (m, 4H), 2.42 (s, 3H), 2.32 (s, 3H), 2.28-2.19 (m, 21 1). 1.95-1.84 (m, 21 1). 1.83-1.71 (m, 21 1). 1.64-1.52 (m, 2F1), 1.36 (s,91 1)

Reference： [1]Patent: WO2020/23480,2020,A1 .Location in patent: Page/Page column 105-107

9
[ 1076199-21-7 ]
[ CAS Unavailable ]
[ 1219810-90-8 ]

Yield	Reaction Conditions	Operation in experiment
71.7%	Stage #1: propargyl alcohol With sodium hydride In N,N-dimethyl-formamide at 20 - 25℃; for 0.5h; Inert atmosphere; Stage #2: tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate In N,N-dimethyl-formamide at 20 - 25℃; for 1h; Inert atmosphere;	1 General procedure for preparation of compound 9c To a solution of Compound 9b (52 mg, 927 umol) in DMF (4 mL ) was added NaH (70 mg, 1.75 mmol, 60% purity) at 20-25 °C unde r N2 and stirred for 30 mins, then Compound 9a (300 mg, 842 umol, 1.00 eq) was added under N2 at 20-25°C, after addition, the mixture solution was stirred at 20-25 °C for 1 hr. TLC (Petroleum ether: Ethyl acetate = 1 :1 ) showed the Compound 9a was consumed up (Rf = 0.60), a new spot was detected (Rf = 0.40). The reaction solution was poured into water (10 mL), then it was extracted with ethyl acetate (10 mL*2), the combined organic layer was washed with brine (20 mL), then it was dried over Na2S O4, filtrated and concentrated under reduce pressure to afford the crude product. The crude product was purified by silica gel column chromatography (SiO2, Petroleum ether: ethyl acetate = 20:1 -10:1 - 3:1 , the spot (Rf = 0.40) was collected). Compound 9c (200 mg, 603 umol, 71.7% yield) was obtained as a colorless oil, which was confirmed by 1H-NMR. 1H NMR: 400 MHz, CDCI3 δ 5.09 (s, 1 H), 4.23 (d, J = 2.4 Hz, 2H), 3.61 -3.76 (m, 12H), 3.56 (t, J = 5.2 Hz, 2H) 3.34 (d, J = 5.2 Hz, 2H), 2.50-2.53 (m, 1 H), 1.47 (s, 9H).

Reference： [1]Current Patent Assignee: MERCK KGAA - WO2020/152067, 2020, A1 Location in patent: Page/Page column 52; 75-76

10
[ 1076199-21-7 ]
[ 1698055-85-4 ]
[ 2629182-42-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 20℃; for 16h;	5 Example 5. 4-((2-(2-(2-(2-(2-(4-(4-acryloylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl)-3-fluorophenoxy)ethoxy)ethoxy)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione 23 To a solution of 1-(4-(6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one (100 mg, 0.23 mmol) and tert-butyl (2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate (121 mg, 0.34 mmol) in DMF (4 mL) were added potassium carbonate (64 mg, 0.46 mmol) and potassium iodide (38 mg, 0.23 mmol). After 16 h, the mixture was quenched with water and extracted with EtOAc. The organic phase was washed with brine, dried over anhydrous Na2SO4, filtered, and concentrated. The residue was purified using prep-TLC (EtOAc) to give tert-butyl (2-(2-(2-(2-(2-(4-(4-acryloylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl)-3-fluorophenoxy)ethoxy)ethoxy)ethoxy)ethyl)carbamate (155 mg) in 95% yield. MS (ESI) m/z: 706.3 [M+H]

Reference： [1]Current Patent Assignee: BIOTHERYX INC - WO2021/51034, 2021, A1 Location in patent: Paragraph 0195; 0224

11
[ 1076199-21-7 ]
[ 139-85-5 ]
[ 2561414-59-1 ]

Yield	Reaction Conditions	Operation in experiment
54%	Stage #1: 3,4-dihydroxybenzaldehyde With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Stage #2: tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate In N,N-dimethyl-formamide; mineral oil at 20℃;	1 Compound 21: To a solution of NaH (84 mg 60% oil dispersed, 2.1 mmol) in DMF (2 mL) was added a solution of 3,4-dihydroxybenzaldehyde 15 (228.3 mg, 1 mmol) in DMF (2 mL) at 0 C. After stirring for 30 min, bromoPEG 16 (356 mg, 1 mmol) in DMF (2 mL) was added. The mixture was gradually warmed to room temperature and stirred overnight. The reaction was quenched by the addition of 1 eq. of acetic acid, after which solvents were evaporated. The crude mixture was purified by silica gel column chromatography (Hexane:AcOEt=1:1-0:1) to give 21 as a colorless oil (110 mg, 54% based on recovery of the starting material). 1H NMR (400 MHz, CDCl3): δ= 9.80 (s, 1H), 8.27 (br, 1H), 7.46-7.43 (2H), 7.04 (m, 1H), 5.19 (br, 1H), 4.25-4.23 (2H), 3.89-3.87 (2H), 3.76-3.74 (2H), 3.71-3.69 (2H), 3.68-3.62 (4H), 3.57- 3.54 (2H), 3.34-3.31 (2H), 1.43 (s, 9H); 13C NMR (100 MHz, CDCl3): δ= 190.7, 156.1, 153.5, 146.7, 129.4, 128.1, 115.7, 112.7, 79.2, 70.5, 70.4, 70.4, 70.3, 70.2, 69.2, 40.3, 28.4; HR-MS (ESI): Calcd. for C20H32NO8+ [M+H]+, 414.2122; found, 414.2134.

Reference： [1]Current Patent Assignee: SCRIPPS RESEARCH; STATE UNIVERSITY SYSTEM OF FLORIDA - WO2021/87084, 2021, A1 Location in patent: Paragraph 00243

12
[ 1076199-21-7 ]
[ 1440-00-2 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
100%	With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 18h;	1.a a) tert-butyl N-[2-[2-[2-[2-[4-[4-[4-[2-[2-[2-[2-(tert- butoxycarbonylamino )ethoxy ] ethoxy ] ethoxy ] ethoxy] -2-hydroxy-phenyl] -6-( 4-ethoxyphenyl)- l,3,5-triazin-2-yl ]-3-hydroxy-phenoxy ] ethoxy ] ethoxy Jethoxy ] ethyl Jcarbamate In a 50 mL round bottom flask equipped with magnetic stirring, 4-[4-(2,4-dihydroxyphenyl)-6- (4-methoxyphenyl)-l,3,5-triazin-2-yl]benzene-l,3-diol (590 mg, 1,46 mmol) and K2C03 (404 mg, 2.93 mmol) were charged in N,N-dimethylformamide (3 ml). Tert-butyl (2-(2-(2-(2- bromoethoxy)ethoxy)ethoxy)ethyl)carbamate (998 mg 2.93 mmol) was added. The reaction mixture was stirred at 50°C for 18h. Water (20mL) was added; the organic layer extracted with AcOEt, washed with water, brine and dried over MgSCC. The mixture was filtered and the solvent concentrated under reduced pressure. The crude oil was purified by chromatography on Si02 column, elution from with DCM 100% to DCM / MeOH (93/7) to give 1.58g of the desired product as yellow oil (yield=quantitative).

Reference： [1]Current Patent Assignee: CHINOSIVI SERGIO; SKINOSIVE - WO2021/123116, 2021, A1 Location in patent: Page/Page column 65

13
[ 1076199-21-7 ]
[ 2757804-48-9 ]
[ 2757804-71-8 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sodium hydride In tetrahydrofuran at 20℃; for 5h; Inert atmosphere;	5.1 Step 1: tert- butyl (15-(2-butyl-1H -imidazo[4,5-c]quinolin-l-yl)-14,14-dimethyl-3,6,9,12- tetraoxapentadecyl)carbamate (Compound 27 in Scheme 6): NaH (2 equiv) and N-Boc-PEG3-bromide (2 equiv) (Compound 26 in Scheme 6) were added to a stirred solution of the intermediate hydroxyl compound 7 (500 mg) synthesized above (Scheme 2) in THF (5 mL). This was stirred under nitrogen atmosphere for about 5 hours and thereafter the solvent was evaporated to dryness using rotary evaporator. It was then quenched with water and diluted with dimethyl sulfoxide (DMSO). The crude reaction mixture was purified through HPLC using ammonium acetate and acetonitrile as the mobile phase to get the Compound 27 (see Scheme 6) as a colorless liquid. Yield was 60%.
60%	With sodium hydride In tetrahydrofuran at 20℃; for 5h; Inert atmosphere;	5.1 Step 1: tert- butyl (15-(2-butyl-1H -imidazo[4,5-c]quinolin-l-yl)-14,14-dimethyl-3,6,9,12- tetraoxapentadecyl)carbamate (Compound 27 in Scheme 6): NaH (2 equiv) and N-Boc-PEG3-bromide (2 equiv) (Compound 26 in Scheme 6) were added to a stirred solution of the intermediate hydroxyl compound 7 (500 mg) synthesized above (Scheme 2) in THF (5 mL). This was stirred under nitrogen atmosphere for about 5 hours and thereafter the solvent was evaporated to dryness using rotary evaporator. It was then quenched with water and diluted with dimethyl sulfoxide (DMSO). The crude reaction mixture was purified through HPLC using ammonium acetate and acetonitrile as the mobile phase to get the Compound 27 (see Scheme 6) as a colorless liquid. Yield was 60%.
	With sodium hydride In tetrahydrofuran at 20℃;

Reference： [1]Current Patent Assignee: PURDUE UNIVERSITY SYSTEM - WO2022/11043, 2022, A2 Location in patent: Paragraph 321; 345; 347-348
[2]Current Patent Assignee: PURDUE UNIVERSITY SYSTEM - WO2022/11043, 2022, A2 Location in patent: Paragraph 321; 345; 347-348
[3]Current Patent Assignee: LOW PHILIP S; PURDUE UNIVERSITY SYSTEM - WO2022/147576, 2022, A1 Location in patent: Paragraph 000446

14
[ 695-96-5 ]
tert-butyl N-(2-(2-(2-(2-bromoethoxy)ethoxy)ethoxy)ethyl)carbamate [ No CAS ]
tert-butyl N-[2-[2-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91.31%	With potassium carbonate In N,N-dimethyl-formamide at 50℃;	172 To a suspension of 2-bromo-4-chlorophenol (320.0 mg, 1.54 mmol) and potassium carbonate (426.39 mg, 3.09 mmol) in DMF (3.548 mL), tert-butyl N-[2-[2-[2- (2-bromoethoxy)ethoxy]ethoxy]ethyl]carbamate (604.48 mg, 1.7 mmol) was added. The resulting mixture was stirred at 50°C overnight then it was concentrated under reduced pressure and the residue was taken up with EtOAc. The organic phase was washed with water and brine, dried over sodium sulfate, filtered and concentrated under reduced pressure to give tert-butyl N-[2-[2-[2-[2-(2-bromo-4- chlorophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (680 mg, 1.408 mmol, 91.31% yield) as a yellow oil.1H NMR (400 MHz, Chloroform-d) δ 1.47 (d, J = 2.93 Hz, 9H), 3.21 - 3.42 (m, 2H), 3.56 (t, J = 5.10 Hz, 2H), 3.60 - 3.73 (m, 6H), 3.78 - 3.83 (m, 2H), 3.90 - 3.95 (m, 2H), 4.19 (t, J = 4.85 Hz, 2H), 5.05 (s, 1H), 6.87 (d, J = 8.77 Hz, 1H), 7.24 (dd, J = 8.76, 2.53 Hz, 1H), 7.55 (d, J = 2.53 Hz, 1H). LC-MS (Method A): r.t.1.29 min, MS (ESI) m/z = 482.3 and 484.3 [M+H]+.
91.31%	With potassium carbonate In N,N-dimethyl-formamide at 50℃;	172 To a suspension of 2-bromo-4-chlorophenol (320.0 mg, 1.54 mmol) and potassium carbonate (426.39 mg, 3.09 mmol) in DMF (3.548 mL), tert-butyl N-[2-[2-[2- (2-bromoethoxy)ethoxy]ethoxy]ethyl]carbamate (604.48 mg, 1.7 mmol) was added. The resulting mixture was stirred at 50°C overnight then it was concentrated under reduced pressure and the residue was taken up with EtOAc. The organic phase was washed with water and brine, dried over sodium sulfate, filtered and concentrated under reduced pressure to give tert-butyl N-[2-[2-[2-[2-(2-bromo-4- chlorophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate (680 mg, 1.408 mmol, 91.31% yield) as a yellow oil.1H NMR (400 MHz, Chloroform-d) δ 1.47 (d, J = 2.93 Hz, 9H), 3.21 - 3.42 (m, 2H), 3.56 (t, J = 5.10 Hz, 2H), 3.60 - 3.73 (m, 6H), 3.78 - 3.83 (m, 2H), 3.90 - 3.95 (m, 2H), 4.19 (t, J = 4.85 Hz, 2H), 5.05 (s, 1H), 6.87 (d, J = 8.77 Hz, 1H), 7.24 (dd, J = 8.76, 2.53 Hz, 1H), 7.55 (d, J = 2.53 Hz, 1H). LC-MS (Method A): r.t.1.29 min, MS (ESI) m/z = 482.3 and 484.3 [M+H]+.

Reference： [1]Current Patent Assignee: ANNEXON INC - WO2022/20244, 2022, A1 Location in patent: Page/Page column 257-258
[2]Current Patent Assignee: ANNEXON INC - WO2022/20244, 2022, A1 Location in patent: Page/Page column 257-258

15
[ 1197958-75-0 ]
[ 1076199-21-7 ]
[ 2619511-67-8 ]

Yield	Reaction Conditions	Operation in experiment
49.5%	With potassium carbonate In acetonitrile at 90℃; Inert atmosphere;	3 Step 3: [0189] Under nitrogen protection, A1-4 (150 mg, 0.21 mmol), A3-3 (94 mg, 0.26 mmol), and K2CO3 (73 mg, 0.53 mg) were added to acetonitrile, and the mixture was stirred at 90°C overnight. The mixture was filtered to remove solids. The solvent was removed under reduced pressure, and the residue was purified by Flash chromatography to afford compound A3-4 (110 mg, yield: 49.5%).
49.5%	With potassium carbonate In acetonitrile at 90℃; Inert atmosphere;	3 Step 3: [0189] Under nitrogen protection, A1-4 (150 mg, 0.21 mmol), A3-3 (94 mg, 0.26 mmol), and K2CO3 (73 mg, 0.53 mg) were added to acetonitrile, and the mixture was stirred at 90°C overnight. The mixture was filtered to remove solids. The solvent was removed under reduced pressure, and the residue was purified by Flash chromatography to afford compound A3-4 (110 mg, yield: 49.5%).

Reference： [1]Current Patent Assignee: SINO BIOPHARMACEUTICAL LIMITED - EP4019021, 2022, A1 Location in patent: Paragraph 0186; 0189
[2]Current Patent Assignee: SINO BIOPHARMACEUTICAL LIMITED - EP4019021, 2022, A1 Location in patent: Paragraph 0186; 0189

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H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1076199-21-7 ] {[proInfo.proName]}

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[ 1076199-21-7 ] Synthesis Path-Downstream 1~15

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Aliphatic Chain Hydrocarbons

Bromides

Ethers

Amides

Amines

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[ 1076199-21-7 ]