[ CAS No. 1104083-23-9 ] {[proInfo.proName]}

Name: 1104083-23-9|tert-Butyl 3-hydroxy-3-methylazetidine-1-carboxylate|95%
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Quality Control of [ 1104083-23-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1104083-23-9 ]

CAS No. :	1104083-23-9	MDL No. :	MFCD16037112
Formula :	C₉H₁₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBJZEDYSQQXOOF-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	54751705
Synonyms :

Calculated chemistry of [ 1104083-23-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.99
TPSA :	49.77 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	15.3 mg/ml ; 0.082 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	16.2 mg/ml ; 0.0864 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	33.4 mg/ml ; 0.178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Safety of [ 1104083-23-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1104083-23-9 ]

* 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 [ 1104083-23-9 ]
Downstream synthetic route of [ 1104083-23-9 ]

[ 1104083-23-9 ] Synthesis Path-Upstream 1~4

1
[ 398489-26-4 ]
[ 75-16-1 ]
[ 1104083-23-9 ]

Yield	Reaction Conditions	Operation in experiment
87%	at 0 - 20℃; for 3 h;	Step a. tert-FJutyl 3-hydroxy-3-methylazetidine-l- carboxylate. Methyl magnesium bromide (3M in diethyl ether; 2.92 mL, 8.76 mmol) was added portionwise into a cold (0 °C) solution of tert-butyl 3-oxoazetidine-l-carboxylate (0.5 g, 2.92 mmol) and anhydrous THF (3 mL). The mixture was allowed to come to room temperature and stirred for 3 hours and carefully quenched with aqueous ammonium chloride. The mixture was extracted with ethyl acetate, washed with brine and dried over anhydrous MgS0₄. The solvents were removed under vacuum and the residue was purified on silica gel (Biotage; eluting solvents hexanes: EtOAc 1/1 ratio) to afford tert-butyl 3- hydroxy-3-methylazetidine-l-carboxylate as oil (480 mg, 87percent yield): ^XH NMR (500MHz, CDCk) δ ppm 3.87 (d, J= 9.0 Hz, 2H), 3.82 (d, J= 9.0, 2H), 2.46 (s, 1H), 1.51 (s, 3H), 1.44 (s, 9H).
84%	Stage #1: at 0 - 20℃; for 19.75 h; Stage #2: With ammonium chloride In diethyl ether; water at 20℃;	Step B: Preparation of 3-hvdroxy-3-methyl-azetidine-1-carboxylic acid tert-butyl ester.; A solution of 1 -Boc-azetidin-3-one (3.5 g, 20 mmol) in 50 ml_ anh Et₂O was cooled to 0 ⁰C and 3M MeMgBr in Et₂O (10 ml_, 30 mmol) was added dropwise over 1 h. After 45 min, the reaction was allowed to warm to rt and stir an additional for 18h. Then Vi sat'd NH₄CI (aq.) was added and the mixture extracted with EtOAc (2x). The combined organic layers were dried and the resulting semisolid was purified by RP HPLC (Agilent) to give the title compound as a white solid (3.2 g, 84percent). ¹H NMR (CDCI₃): 3.84 (q, J = 9.2 Hz, 4H), 1.97 (bs, 1 H), 1.52 (s, 3H), 1.44 (m, 9H).
78.3%	at 0℃; for 1 h; Inert atmosphere	In an oven dried flask, tert-butyl 3-oxoazetidine-l-carboxylate (1.01 g,5.900 mmol) was dissolved in diethyl ether (0.2 M) and place under an atmosphere of N₂. The reaction mixture was cooled to 0°C and treated dropwise with methylmagnesium bromide (2.07 mL, 6.195 mmol, 3.0 M). The reaction mixture was stirred at 0°C for 1 hour then quenched by pouring onto ice. The mixture was extracted with diethyl ether, washed with water and brine, dried over Na₂S0₄, filtered, and concentrated in vacuo to provide tert- butyl 3-hydroxy-3-methylazetidine-l-carboxylate (865.3 mg, 4.621 mmol, 78.3percent yield).

430 mg	at 20 - 35℃; for 1 h;	Methyl magnesium bromide (3.0M in Diethyl ether) (1.5 mL, 4.5 mmol) was added to cold (-10° C.) solution of tert-butyl 3-oxoazetidine-1-carboxylate (650 mg, 3.8 mmol) in THF (10 mL) and stirring was continued at 20-35° C. for 1 h. After which the reaction mixture was quenched with saturated aqueous NH₄Cl solution and extracted with ethylacetate. The organic layer separated was washed with water, dried over anhydrous sodium sulphate and concentrated under reduced pressure to afford the residue. The residue was purified by column chromatography (using 60-120 silica gel and 50percent EtOAc in Hexane as eluent) to afford 430 mg of the title compound. ¹H NMR (400 MHz, DMSO) δ ppm 5.56 (1H, s), 3.7-3.5 (4H, m), 1.4 (9H, s), 1.3 (3H, s).
430 mg	at -10 - 35℃; for 1 h;	Methyl magnesium bromide (3.0M in Diethyl ether) (1.5 mL, 4.5 mmol) was added to cold (−10° C.) solution of tert-butyl 3-oxoazetidine-1-carboxylate (650 mg, 3.8 mmol) in THF (10 mL) and stifling was continued at 20-35° C. for 1 h. After which the reaction mixture was quenched with saturated aqueous NH₄Cl solution and extracted with ethylacetate. The organic layer separated was washed with water, dried over anhydrous sodium sulphate and concentrated under reduced pressure to afford the residue. The residue was purified by column chromatography (using 60-120 silica gel and 50percent EtOAc in Hexane as eluent) to afford 430 mg of the title compound. ¹H NMR (400 MHz, DMSO-d₆) δ 5.56 (1H, s), 3.7-3.5 (4H, m), 1.4 (9H, s), 1.3 (3H, s) ppm.

Reference： [1] Patent: WO2015/179190, 2015, A1, . Location in patent: Paragraph 0304
[2] Patent: WO2010/59393, 2010, A1, . Location in patent: Page/Page column 151
[3] Patent: WO2013/55645, 2013, A1, . Location in patent: Paragraph 00397
[4] Patent: WO2011/63502, 2011, A1, . Location in patent: Page/Page column 52
[5] Patent: US2015/5280, 2015, A1, . Location in patent: Paragraph 0637 - 0639
[6] Patent: US2015/368238, 2015, A1, . Location in patent: Paragraph 0628; 0629
[7] Patent: CN105732602, 2016, A, . Location in patent: Paragraph 0386; 0388; 0389; 0390; 0391

2
[ 398489-26-4 ]
[ 676-58-4 ]
[ 1104083-23-9 ]

Yield	Reaction Conditions	Operation in experiment
99%	Stage #1: at 0℃; for 1 h; Stage #2: With water; ammonium chloride In tetrahydrofuran	Step 1 In a dry round-bottomed flask, 1-Boc-3-azetidinone (0.70 g, 4.1 mmol) was dissolved in THF (20 mL). The solution was cooled to 0° C. and methylmagnesium chloride (3.0 M solution in THF, 2.0 mL, 6.0 mmol) was added dropwise. The reaction mixture was stirred at 0° C. for 1 h. The reaction mixture was quenched with 10 mL saturated NH₄Cl, diluted with 5 mL water and extracted with 100 mL EtOAc (2*). The combined organic layers were washed with 10 mL water and 10 mL brine then combined, dried over sodium sulfate, filtered and concentrated to afford 757 mg (99percent) of 3-hydroxy-3-methyl-azetidine-1-carboxylic acid tert-butyl ester as an off-white solid.

Reference： [1] Patent: US2011/230462, 2011, A1, . Location in patent: Page/Page column 91
[2] Patent: WO2009/80682, 2009, A1, . Location in patent: Page/Page column 68

3
[ 141699-55-0 ]
[ 1104083-23-9 ]

Reference： [1] Patent: US2015/5280, 2015, A1,
[2] Patent: US2015/368238, 2015, A1,

4
[ 24424-99-5 ]
[ 1104083-23-9 ]

Reference： [1] Patent: US2015/5280, 2015, A1,
[2] Patent: US2015/368238, 2015, A1,

[ 1104083-23-9 ] Synthesis Path-Downstream 1~21

1
[ 398489-26-4 ]
[ 676-58-4 ]
[ 1104083-23-9 ]

Yield	Reaction Conditions	Operation in experiment
99%		Step 1 In a dry round-bottomed flask, 1-Boc-3-azetidinone (0.70 g, 4.1 mmol) was dissolved in THF (20 mL). The solution was cooled to 0 C. and methylmagnesium chloride (3.0 M solution in THF, 2.0 mL, 6.0 mmol) was added dropwise. The reaction mixture was stirred at 0 C. for 1 h. The reaction mixture was quenched with 10 mL saturated NH4Cl, diluted with 5 mL water and extracted with 100 mL EtOAc (2*). The combined organic layers were washed with 10 mL water and 10 mL brine then combined, dried over sodium sulfate, filtered and concentrated to afford 757 mg (99%) of 3-hydroxy-3-methyl-azetidine-1-carboxylic acid tert-butyl ester as an off-white solid.
		Description 70; 1,1 -Dimethylethyl 3-hydroxy-3-methyl-1 -azetidinecarboxylate (D70)A solution of 1 ,1-dimethylethyl 3-oxo-1-azetidinecarboxylate (3 g, 17.52 mmol) in anhydrous tetrahydrofuran (80 ml.) was cooled to O0C under at atmosphere of argon. methylmagnesium chloride (20.44 ml_, 61.3 mmol) was added and the reaction mixture was allowed to warm to room temperature and was stirred for 6 hours. The reaction mixture was cooled to O0C and saturated ammonium chloride solution (15 ml.) was added dropwise. Water (20 ml.) was then added and the reaction mixture was left stirring for 10 minutes at O0C. Diethyl ether (100 ml.) was added and the layers were separated. The aqueous layer was washed with diethyl ether (2 x 100 ml.) and the combined organics were dried over magnesium sulfate, filtered and concentrated under reduced pressure to give a colourless oil which was purified using column chromatography, eluting with a gradient of 0 - 5% 2M ammonia in methanol / dichloromethane. The product containing fractions were collected and solvent evaporated to give the desired product as a white solid.1 H NMR delta (DMSOd6) 1.32 (3H, s), 1.37 (9H, s), 3.65 (4H, m), 5.56 (1 H, s).

Reference： [1]Patent: US2011/230462,2011,A1 .Location in patent: Page/Page column 91
[2]Patent: WO2009/80682,2009,A1 .Location in patent: Page/Page column 68

2
[ 1104083-23-9 ]
[ 256931-54-1 ]

Yield	Reaction Conditions	Operation in experiment
		Description 71; 3-Methyl-3-azetidinol (D71)1 ,1-Dimethylethyl 3-hydroxy-3-methyl-1-azetidinecarboxylate (D70, 3.23 g, 17.25 mmol) was dissolved in dichloromethane (10 ml_), treated with trifluoroacetic acid (23.92 ml_, 31 1 mmol) and stirred for 3 hours at room temperature. The solvent was removed under reduced pressure and the residue passed down an SCX column (2 x 20 g) eluting with methanol, followed by 2M ammonia in methanol. Basic fractions were combined and the solvent evaporated under reduced pressure to give the title <n="70"/>compound as an orange oil.1 H NMR delta (DMSOd6) 1.32 (3H, s), 3.11 (2H, m, partially overlapped by water signal), 3.43 (2H, m, overlapped by water signal), 5.08 (1 H, br s).
	With hydrogenchloride; In 1,4-dioxane; at 20℃; for 3h;	Compound BB-23-1 (0.15g, 0.80mmol) was dissolved in dichloromethane (2mL) was added hydrogen chloride dioxanesolution (1mL, 4M), the reaction mixture was stirred at room temperature for 3 hours.After completion of the reaction, the target compound was concentrated to give the hydrochloride salt of BB-23(yellow solid, 0.099g, crude) as a crude product without purification was used directly in the next reaction.

Reference： [1]Patent: WO2009/80682,2009,A1 .Location in patent: Page/Page column 68-69
[2]Patent: CN105732602,2016,A .Location in patent: Paragraph 0386; 0388; 0389; 0392; 0393

3
[ 398489-26-4 ]
[ 75-16-1 ]
[ 1104083-23-9 ]

Yield	Reaction Conditions	Operation in experiment
87%	In tetrahydrofuran; diethyl ether; at 0 - 20℃; for 3h;	Step a. tert-FJutyl 3-hydroxy-3-methylazetidine-l- carboxylate. Methyl magnesium bromide (3M in diethyl ether; 2.92 mL, 8.76 mmol) was added portionwise into a cold (0 C) solution of tert-butyl 3-oxoazetidine-l-carboxylate (0.5 g, 2.92 mmol) and anhydrous THF (3 mL). The mixture was allowed to come to room temperature and stirred for 3 hours and carefully quenched with aqueous ammonium chloride. The mixture was extracted with ethyl acetate, washed with brine and dried over anhydrous MgS04. The solvents were removed under vacuum and the residue was purified on silica gel (Biotage; eluting solvents hexanes: EtOAc 1/1 ratio) to afford tert-butyl 3- hydroxy-3-methylazetidine-l-carboxylate as oil (480 mg, 87% yield): XH NMR (500MHz, CDCk) delta ppm 3.87 (d, J= 9.0 Hz, 2H), 3.82 (d, J= 9.0, 2H), 2.46 (s, 1H), 1.51 (s, 3H), 1.44 (s, 9H).
87%	In tetrahydrofuran; diethyl ether; at 0 - 20℃; for 3h;	Methyl magnesium bromide (3M in diethyl ether; 2.92 mL, 8.76 mmol) was added portionwise into a cold (0 oC) solution of tert-butyl 3-oxoazetidine-1-carboxylate (0.5 g, 2.92 mmol) and anhydrous THF (3 mL). The mixture was allowed to come to room temperature and stirred for 3 hours and carefully quenched with aqueous ammonium chloride. The mixture was extracted with ethyl acetate, washed with brine and dried over anhydrous MgSO4. The solvents were removed under vacuum and the residue was purified on silica gel (Biotage; eluting solvents hexanes: EtOAc 1/1 ratio) to afford tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate as oil (480 mg, 87% yield): 1H NMR (500MHz, CDCl3) delta ppm 3.87 (d, J = 9.0 Hz, 2H), 3.82 (d, J = 9.0, 2H), 2.46 (s, 1H), 1.51 (s, 3H), 1.44 (s, 9H).
84%		Step B: Preparation of 3-hvdroxy-3-methyl-azetidine-1-carboxylic acid tert-butyl ester.; A solution of 1 -Boc-azetidin-3-one (3.5 g, 20 mmol) in 50 ml_ anh Et2O was cooled to 0 0C and 3M MeMgBr in Et2O (10 ml_, 30 mmol) was added dropwise over 1 h. After 45 min, the reaction was allowed to warm to rt and stir an additional for 18h. Then Vi sat'd NH4CI (aq.) was added and the mixture extracted with EtOAc (2x). The combined organic layers were dried and the resulting semisolid was purified by RP HPLC (Agilent) to give the title compound as a white solid (3.2 g, 84%). 1H NMR (CDCI3): 3.84 (q, J = 9.2 Hz, 4H), 1.97 (bs, 1 H), 1.52 (s, 3H), 1.44 (m, 9H).

78.3%	In diethyl ether; at 0℃; for 1h;Inert atmosphere;	In an oven dried flask, tert-butyl 3-oxoazetidine-l-carboxylate (1.01 g,5.900 mmol) was dissolved in diethyl ether (0.2 M) and place under an atmosphere of N2. The reaction mixture was cooled to 0C and treated dropwise with methylmagnesium bromide (2.07 mL, 6.195 mmol, 3.0 M). The reaction mixture was stirred at 0C for 1 hour then quenched by pouring onto ice. The mixture was extracted with diethyl ether, washed with water and brine, dried over Na2S04, filtered, and concentrated in vacuo to provide tert- butyl 3-hydroxy-3-methylazetidine-l-carboxylate (865.3 mg, 4.621 mmol, 78.3% yield).
		Stepl:; Oxoazetidine 17a (400 mg, 2.34 mmol) is charged in a flask and diluted in dry THF (5 ml_). The solution is cooled to 0 C, then a MeMgBr solution (1.95 ml_, 3.0 M) is added under nitrogen. The reaction is allowed to reach RT and is stirred for 2 h. The reaction is quenched with a saturated solution of NH4CI. EtOAc is added for the extraction. The organic phase is separated, combined, dried (MgS04) and concentrated to give 17b (438 mg) which is used in the next step without further purification.1H NMR (400 MHz, CDCI3): delta 3.85 (q, 4H, J = 9.1 Hz), 2.35 (bs, 1 H), 1.52 (s, 3H), 1.45 (s, 9H).
430 mg	In tetrahydrofuran; diethyl ether; at 20 - 35℃; for 1h;	Methyl magnesium bromide (3.0M in Diethyl ether) (1.5 mL, 4.5 mmol) was added to cold (-10 C.) solution of tert-butyl 3-oxoazetidine-1-carboxylate (650 mg, 3.8 mmol) in THF (10 mL) and stirring was continued at 20-35 C. for 1 h. After which the reaction mixture was quenched with saturated aqueous NH4Cl solution and extracted with ethylacetate. The organic layer separated was washed with water, dried over anhydrous sodium sulphate and concentrated under reduced pressure to afford the residue. The residue was purified by column chromatography (using 60-120 silica gel and 50% EtOAc in Hexane as eluent) to afford 430 mg of the title compound. 1H NMR (400 MHz, DMSO) delta ppm 5.56 (1H, s), 3.7-3.5 (4H, m), 1.4 (9H, s), 1.3 (3H, s).
430 mg	In tetrahydrofuran; diethyl ether; at -10 - 35℃; for 1h;	Methyl magnesium bromide (3.0M in Diethyl ether) (1.5 mL, 4.5 mmol) was added to cold (-10 C.) solution of tert-butyl 3-oxoazetidine-1-carboxylate (650 mg, 3.8 mmol) in THF (10 mL) and stifling was continued at 20-35 C. for 1 h. After which the reaction mixture was quenched with saturated aqueous NH4Cl solution and extracted with ethylacetate. The organic layer separated was washed with water, dried over anhydrous sodium sulphate and concentrated under reduced pressure to afford the residue. The residue was purified by column chromatography (using 60-120 silica gel and 50% EtOAc in Hexane as eluent) to afford 430 mg of the title compound. 1H NMR (400 MHz, DMSO-d6) delta 5.56 (1H, s), 3.7-3.5 (4H, m), 1.4 (9H, s), 1.3 (3H, s) ppm.
	In tetrahydrofuran; at 0 - 20℃; for 1h;Inert atmosphere;	Compound BB-22-1 (0.4g, 2.34mmol) in anhydrous tetrahydrofuran (5mL) and the reaction solution was cooled to 0deg.] C, under nitrogen was slowly added dropwise a solution of methyl magnesium bromide in tetrahydrofuran (3M, 1.00mL).Then the reaction temperature was raised to roomtemperature and stirred for 1 h, 1M aqueous ammonium chloride solution (10mL).The reaction was extracted with ethyl acetate (30mLx3), has a combinedorganic phase was washed (20 mLx2) with saturated brine, dried over anhydrous sodium sulfate, filtered and concentrated to give the title compound BB-23-1 The crude productwas (yellow solid, 0.47g)

Reference： [1]Patent: WO2015/179190,2015,A1 .Location in patent: Paragraph 0304
[2]Bioorganic and Medicinal Chemistry,2020,vol. 28
[3]Patent: WO2010/59393,2010,A1 .Location in patent: Page/Page column 151
[4]Patent: WO2013/55645,2013,A1 .Location in patent: Paragraph 00397
[5]Patent: WO2011/63502,2011,A1 .Location in patent: Page/Page column 52
[6]Patent: US2015/5280,2015,A1 .Location in patent: Paragraph 0637 - 0639
[7]Patent: US2015/368238,2015,A1 .Location in patent: Paragraph 0628; 0629
[8]Patent: CN105732602,2016,A .Location in patent: Paragraph 0386; 0388; 0389; 0390; 0391

4
[ 1104083-23-9 ]
[ 1227466-98-9 ]
C₂₀H₂₉BrN₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Step C: Preparation of 3-(5-Bromo-2-formyl-phenoxy)-3-methyl- azetidine-1-carboxylic acid tert-butyl ester.; To a solution of the title compound from Step B (400 mg, 2.2 mmol) in DMSO (8 ml_) was added 60% NaH (120 mg, 3.0 mmol). After 30 min, the title compound from Step A was added and the resulting mixture was heated at 125 0C for 1 h in a microwave reactor. An additional quantity of the title compound from Step B (100 mg) and 60% NaH (32 mg) were added to the reaction. Heating was then resumed at 125 0C for another 1 h in a microwave reactor. The reaction was diluted with H2O and extracted with EtOAc (3x) followed by methanolic EtOAc (2x). The organics were dried , then THF (5 ml_), H2O (5 ml_) and AcOH (3 ml_) were added. After 18 h at rt, the reaction was diluted with H2O and extracted with CH2CI2. The organics were dried and purified by PTLC to give the title compound as an off white solid (247 mg, 31 %). 1H NMR (CDCI3): 10.36 (s, 1 H), 7.74 (d, J = 8.3 Hz, 1 H), 7.22 - 7.20 (m, 1 H), 6.68 (d, J = 1.6 Hz, 1 H), 4.25 (d, J = 9.2 Hz, 2H), 4.03 (d, J = 9.8 Hz, 2H), 1.55 (s, 3H), 1.46 (m, 9H).

Reference： [1]Patent: WO2010/59393,2010,A1 .Location in patent: Page/Page column 151-152

5
[ 1104083-23-9 ]
[ 74-88-4 ]
[ 942307-80-4 ]

Yield	Reaction Conditions	Operation in experiment
		Step 2:; Hydroxyazetidine 17b (100 mg, 0.53 mmol) is charged in a flask and diluted in dry THF (2 ml_). Then NaH (51.3 mg, 2.14 mmol) is added and stirred for 2 mins. Mel (0.2 ml_, 3.21 mmol) is added at RT and the reaction is stirred until the starting material is consumed. The reaction is quenched with water and then EtOAc is added for the extraction. The organic phase is separated, combined, dried (MgS04) and concentrated to give 17c (108 mg) which is used in the next step without further purification.1H NMR (400 MHz, CDCI3): delta 3.91 (d, 2H, J = 9.0 Hz), 3.67 (dd, 2H, J = 9.0, 0.8 Hz), 3.24 (s, 3H), 1.46 (s, 3H), 1.45 (s, 9H).
		Compound BB-23-1 (0.2g, 1.07mmol) in anhydrous tetrahydrofuran (5mL), was added at room temperature sodium hydrogencarbonate(0.17g, 4.30mmol, 60%) .After the reaction was stirred for 10min, methyl iodide (1.14g, 8.03mmol), the reaction at roomtemperature overnight.After completion of the reaction, quenched with 20mL water, extracted with ethyl acetate (50 ml x), the combined organic phase was washed with saturated, and brine (20 mLx2), dried over anhydrous sodium sulfate, filtered and concentrated to give the title compound in crude BB-23-1 The product (yellowoil, 0.26g).

Reference： [1]Patent: WO2011/63502,2011,A1 .Location in patent: Page/Page column 52
[2]Patent: CN105732602,2016,A .Location in patent: Paragraph 0394; 0396; 0397; 0398; 0399

6
[ 1104083-23-9 ]
[ 76-05-1 ]
[ 1104083-24-0 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; at 0 - 20℃;	Step 2 In a round-bottomed flask, <strong>[1104083-23-9]3-hydroxy-3-methyl-azetidine-1-carboxylic acid tert-butyl ester</strong> (0.40 g, 2.13 mmol) was dissolved in dichloromethane (20 mL). The colorless solution was cooled to 0 C. and trifluoroacetic acid (6.5 ml) was slowly added. After the addition was complete, the ice bath was removed and the reaction mixture was stirred at room temperature for 1.5 h. The reaction mixture was concentrated to afford 3-methyl-azetidin-3-ol trifluoroacetate as light brown oil which was used without further purification.

Reference： [1]Patent: US2011/230462,2011,A1 .Location in patent: Page/Page column 91

7
[ 634-47-9 ]
[ 1104083-23-9 ]
[ 1402331-62-7 ]

Reference： [1]Angewandte Chemie - International Edition,2012,vol. 51,p. 9071 - 9074

8
[ 1104083-23-9 ]
[ 1339891-17-6 ]
[ 1430108-16-9 ]

Yield	Reaction Conditions	Operation in experiment
9.34%	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 60℃; for 24h;	7-(l -Methyl- lH-pyrazol-4-yl)-5-(lH-pyrazol-4-yl)imidazo[ 1,2- c]pyrimidine (269.0 mg, 1.01 mmol) was dissolved in THF (0.1 M) and treated with tert- butyl 3-hydroxy-3-methylazetidine-l-carboxylate (570.0 mg, 3.04 mmol) and triphenylphospine (798.0 mg, 3.04 mmol) and heated to 60C. The reaction mixture was then treated with diethyl azodicarboxylate (1.40 mL, 3.04 mmol, 40% wt) and stirred for 24 hours. The reaction mixture was cooled to ambient temperature and concentrated in vacuo. Silica gel chromatography (DCM/IPA) followed by CI 8 chromatography (water/ ACN) provided tert- butyl 3 -methyl-3-(4-(7-(l -methyl- lH-pyrazol-4-yl)imidazo[l,2-c]pyrimidin-5-yl)-lH- pyrazol-l-yl)azetidine-l-carboxylate (82.3 mg, 0.095 mmol, 9.34% yield).

Reference： [1]Patent: WO2013/55645,2013,A1 .Location in patent: Paragraph 00398

9
[ 1104083-23-9 ]
3-hydroxy-3-methylazetidine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; at 0 - 35℃; for 2h;	4M solution of HCl in EtOAc (3 mL) was added dropwise to a stirred cold (0 C.) solution of <strong>[1104083-23-9]tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate</strong> (100 mg, 0.53 mmol) in EtOAc (1 mL) and stirring was continued at 20-35 C. for 2 h. The reaction mixture was concentrated under reduced pressure to afford 80 mg (crude), which was taken to the next step without purification.
	With hydrogenchloride; In ethyl acetate; at 0 - 35℃; for 2h;	Synthesis of 3-methylazetidin-3-ol hydrochloride (Int 46) 4M solution of HCl in EtOAc (3 mL) was added dropwise to a stirred cold (0 C.) solution of <strong>[1104083-23-9]tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate</strong> (100 mg, 0.53 mmol) in EtOAc (1 mL) and stirring was continued at 20-35 C. for 2 h. The reaction mixture was concentrated under reduced pressure to afford 80 mg (crude), which was taken to the next step without purification.

Reference： [1]Patent: US2015/5280,2015,A1 .Location in patent: Paragraph 0640 - 0641
[2]Patent: US2015/368238,2015,A1 .Location in patent: Paragraph 0630; 0631

10
[ 141699-55-0 ]
[ 1104083-23-9 ]

Reference： [1]Patent: US2015/5280,2015,A1
[2]Patent: US2015/368238,2015,A1

11
[ 24424-99-5 ]
[ 1104083-23-9 ]

Reference： [1]Patent: US2015/5280,2015,A1
[2]Patent: US2015/368238,2015,A1

12
[ 1104083-23-9 ]
[ 589-15-1 ]
tert-butyl 3-((4-bromobenzyl)oxy)-3-methylazetidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90.5%	With tetrabutylammomium bromide; sodium hydroxide; In dichloromethane; for 16h;Reflux;	Step b. tert-Butyl 3-((4-bromobenzyl)oxy)-3-methylazetidine-l-carboxylate. Into a mixture of tert-butyl 3-hydroxy-3-methylazetidine-l-carboxylate (480 mg, 2.56 mmol), 1 -bromo-4-(bromomethyl)benzene and dichloromethane (5 mL) were added NaOH (4N, 6 mL) and tetra-n-butylammonium bromide (82.6 mg, 0.256 mmol). The mixture was refluxed for 16 hours, cooled to room temperature and extracted with ethyl ether. The organic extracts were washed with water and brine and dried over anhydrous MgS04. The solvents were removed under vacuum and the residue was purified on silica gel (Biotage; eluting solvents hexanes: EtOAc 3/1 ratio) to afford tert-butyl 3-((4-bromobenzyl)oxy)-3-methylazetidine-l- carboxylate as oil (826 mg, 90.5% yield): XH NMR (500MHz, CDCl3) delta ppm 7.48 (d, J= 8.5 Hz, 2H), 7.22 (d, J= 8.5 Hz, 2H), 4.38 (s, 2H), 3.98 (d, J= 9.5 Hz, 2H), 3.74 (d, J= 9.5 Hz, 2H), 1.55 (s, 3H), 1.44 (s, 9H).
90.5%	With tetrabutylammomium bromide; sodium hydroxide; In dichloromethane; for 16h;Reflux;	Into a mixture of <strong>[1104083-23-9]tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate</strong> (480 mg, 2.56 mmol), 1-bromo-4-(bromomethyl)benzene and dichloromethane (5 mL) were added NaOH (4N, 6 mL) and tetra-n-butylammonium bromide (82.6 mg, 0.256 mmol). The mixture was refluxed for 16 hours, cooled to room temperature and extracted with ethyl ether. The organic extracts were washed with water and brine and dried over anhydrous MgSO4. The solvents were removed under vacuum and the residue was purified on silica gel (Biotage; eluting solvents hexanes: EtOAc 3/1 ratio) to afford tert-butyl 3-((4-bromobenzyl)oxy)-3-methylazetidine-1-carboxylate as oil (826 mg, 90.5% yield): 1H NMR (500MHz, CDCl3) delta ppm 7.48 (d, J = 8.5 Hz, 2H), 7.22 (d, J = 8.5 Hz, 2H), 4.38 (s, 2H), 3.98 (d, J = 9.5 Hz, 2H), 3.74 (d, J = 9.5 Hz, 2H), 1.55 (s, 3H), 1.44 (s, 9H).

Reference： [1]Patent: WO2015/179190,2015,A1 .Location in patent: Paragraph 0305
[2]Bioorganic and Medicinal Chemistry,2020,vol. 28

13
[ 1104083-23-9 ]
[ 1314923-32-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 5179 - 5184

14
[ 352-34-1 ]
[ 1104083-23-9 ]
tert-butyl 3-(4-iodophenoxy)-3-methylazetidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.2%		To a solution of tert-butyl 3-hydroxy3-methyl-azetidine- 1-carboxylate (0.52 g) in DMF (6.0 mL) was added sodium hydride (0.13 g) at 0 C. After stirring at the same temperature for 30 minutes, l-fluoro-4-iodo-benzene (0.32 mL) was added into the mixture, which was stirred at room temperature for 30 minutes and then stirred at 85 C for 19 hours. After cooling, water and EtOAc were added carefully. The bilayer was separated and the aqueous layer was extracted with EtOAc. The combined organic extracts were washed with brine, dried over MgS04 and concentrated in vacuo. The residue was purified with OH-type silica gel column chromatography (12- 100% EtOAc in n-hexane) to give the title compound (24 mg, 2.2% yield) as pale yellow oil. NMR (400 MHz, CHLOROFORM-d) delta ppm 1.44 (s, 9 H), 1.64 (s, 3 H), 3.92 (d, J=8.9 Hz, 2 H), 4.17 (d, J=8.9 Hz, 2 H), 6.48 (d, J=8.6 Hz, 2 H), 7.55 (d, J=8.6 Hz, 2 H).

Reference： [1]Patent: WO2018/216822,2018,A1 .Location in patent: Page/Page column 193-194

15
[ 5292-43-3 ]
[ 1104083-23-9 ]
tert-butyl 3-(2-(tert-butoxy)-2-oxoethoxy)-3-methylazetidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
220 mg		To a solution of NaH (60% wt, 80 mg) in anhydrous THF (5 mL) was added a solution of tert-butyl 3 -hydroxy-3 -methylazeti dine- l-carboxylate (187 mg) in anhydrous THF (5 mL) while cooling the reaction in an ice-bath. After 1 h, tert-butyl 2-bromoacetate was added to the mixture at the same temperature. The mixture was then allowed to stir at r.t overnight. The reaction was quenched with NH4Cl (aq) and extracted with EA (3 x 20 mL). The organic layer was separated, dried over anhydrous sodium sulfate, filtered andconcentrated. The residue was purified by column chromatography (silica gel, 1 % ~ 10 % MeOH in DCM) to give tert-butyl 3 -(2-(tert-butoxy)-2-oxoethoxy)-3 -methylazeti dine- 1- carboxylate (220 mg) as a yellow oil. LC MS: m/z (M+l)+302.

Reference： [1]Patent: WO2019/118612,2019,A1 .Location in patent: Paragraph 0274; 0275

16
3-hydroxy-3-methylazetidine hydrochloride [ No CAS ]
[ 24424-99-5 ]
[ 1104083-23-9 ]

Yield	Reaction Conditions	Operation in experiment
100%		To a solution of 3-methylazetidin-3-ol hydrochloride (500 mg) in DCM (10 mL) was added Et3N (1.63 g) at r.t. After 5 mins, Boc20 (1.77 g) was added, and the reaction was stirred at r.t. for 6hrs. The mixture was then concentrated, and the residue was purified by column chromatography (silica gel, 1 % ~ 10 % MeOH in DCM) to give tert-butyl 3 -hydroxy-3 - methylazetidine-l-carboxylate (757 mg, quantitive) as a yellow oil. LC MS: m/z (M+l)+188.

Reference： [1]Patent: WO2019/118612,2019,A1 .Location in patent: Paragraph 0274

17
[ 1104083-23-9 ]
C₂₃H₂₉NO₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2020,vol. 28

18
[ 1104083-23-9 ]
tert-butyl (S)-3-(((1-ethoxy-1-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonan-2-yl)carbamoyl)oxy)-3-methylazetidine-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2020/6315,2020,A1

19
[ 74124-79-1 ]
[ 1104083-23-9 ]
tert-butyl 3-((((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)oxy)-3-methylazetidine-1- carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20℃; for 18h;	A solution of tert-butyl 3-hydroxy-3-methylazetidine-l-carboxylate (1.09 g, 5.81 mmol) in ACN (50 mL) was added bis(2,5-dioxopyrrolidin-l-yl) carbonate (2.98 g, 11.6 mmol) and DIPEA (2.02 mL, 11.6 mmol). The reaction was allowed to stir at rt for 18 h and was then concentrated and used without further purification.

Reference： [1]Patent: WO2020/6315,2020,A1 .Location in patent: Paragraph 00201-00202

20
[ 1104083-23-9 ]
tert-butyl 3-(((1-methoxy-1-oxo-4-(trans-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)cyclobutoxy)butan-2-yl)carbamoyl)oxy)-3-methylazetidine-1-carboxylate [ No CAS ]

Reference： [1]Patent: US2020/109141,2020,A1

21
[ 1104083-23-9 ]
5-chloro-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide [ No CAS ]
tert-butyl 3-methyl-3-((3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl)oxy)azetidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With potassium tert-butylate; In tetrahydrofuran; at 70℃; for 3h;	To a stirred mixture of Intermediate 5 (276 mg, 0.937 mmol) and <strong>[1104083-23-9]tert-butyl 3-hydroxy-3-methylazetidine-1-carboxylate</strong> (277 mg, 1.40 mmol) in tetrahydrofuran (5 mL) was added potassium tert-butoxide (158 mg, 1.40 mmol). The mixture was heated at 70 C. for three hours and then cooled and concentrated. The residue was taken up in ethyl acetate (?50 mL) and this solution was washed with an aqueous ammonium chloride solution and brine, dried (Na2SO4) and concentrated. The crude material was purified by automated flash chromatography (Biotage Isolera system; 50 to 100% ethyl acetate in dichloromethane; 25 g silica column) to afford the title compound as a brown solid (710 mg, 74%). 1H NMR (400 MHz, CDCl3) delta 8.77 (br s, 2H), 7.12 (s, 1H), 4.41-4.25 (m, 2H), 4.11-3.94 (m, 2H), 3.10 (d, J=4.9 Hz, 3H), 1.89 (s, 3H), 1.46 (s, 9H) ppm. MS: 446 m/z (M+H+).

Reference： [1]Patent: US2020/102324,2020,A1 .Location in patent: Paragraph 1489; 1490

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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P378
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P370 + P376	In case of fire: Stop leak if safe to Do so.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
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. 1104083-23-9 ] {[proInfo.proName]}

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[ 1104083-23-9 ] Synthesis Path-Upstream 1~4

[ 1104083-23-9 ] Synthesis Path-Downstream 1~21

Related Functional Groups of [ 1104083-23-9 ]

Alcohols

Amides

Related Parent Nucleus of [ 1104083-23-9 ]

Aliphatic Heterocycles

Azetidines

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[ 1104083-23-9 ]

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[ 1104083-23-9 ]