[ CAS No. 53412-38-7 ] {[proInfo.proName]}

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Quality Control of [ 53412-38-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 53412-38-7 ]

Product Details of [ 53412-38-7 ]

CAS No. :	53412-38-7	MDL No. :	MFCD11656621
Formula :	C₈H₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	165.15	Pubchem ID :	-
Synonyms :

Safety of [ 53412-38-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 53412-38-7 ]

* 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.

Upstream synthesis route of [ 53412-38-7 ]
Downstream synthetic route of [ 53412-38-7 ]

[ 53412-38-7 ] Synthesis Path-Upstream 1~1

1
[ 53412-38-7 ]
[ 26021-57-8 ]

Yield	Reaction Conditions	Operation in experiment
100%	With borane-THF In tetrahydrofuran at 0 - 20℃;	Compound 48 (0.39 g, 2.35 mmol) was dissolved in THF and IM BH₃-THF (7.05 ml, 7.05 mmol) was added to the reaction mixture at 0 ⁰C slowly over a time of 5 min. After the addition the reaction mixture was warmed to the room temperature and left overnight. Excess borane was destroyed by careful addition of methanol. The solvent was removed and the crude reaction mixture was extracted in EtOAc to give an oily pure compound in quantitative yield (0.34 g.). ¹H NMR(dmso-d₆): 8.48 (s, IH), 6.37 (d, IH, J=8.47 Hz), 5.96 (d, IH, J=2.75 Hz), 5.82 (dd, IH, J=8.44, 2.76 Hz), 3.97 (t, 2H, J=4.38 Hz), 3.18 (t, 2H, J=4.31 Hz). ¹³C NMR (dmso-d6): 152.2, 136.6, 135.8, 116.7, 103.8, 102.0, 65.0, 47.2. ES- HRMS [M+H]⁺ 152.0711. Calcd for (C₈Hi₀NO₂): 152.0711

Reference： [1] Patent: WO2009/36351, 2009, A2, . Location in patent: Page/Page column 21; 22/24

[ 53412-38-7 ] Synthesis Path-Downstream 1~2

1
[ 5466-88-6 ]
[ 53412-38-7 ]

Yield	Reaction Conditions	Operation in experiment
86%	With trifluoroacetic acid; bis-[(trifluoroacetoxy)iodo]benzene In chloroform for 0.0333333h; Heating;
70%	Stage #1: 3,4-dihydro-3-oxo-2H-1,4-benzoxazine With bis-[(trifluoroacetoxy)iodo]benzene In trifluoroacetic acid at 20℃; for 0.333333h; Heating / reflux; Stage #2: With water at 0℃;	3.A To 2/-/- (4.5g , 0.03mole) in trifluoroacetic acid (90 ml_), under nitrogen at room temperature, was added at all once a solution of [bis(trifluoroacetoxy)iodo]benzene (PIFA) (1 .2 eq, 0.036 mole, 15.5 g) in trifluoroacetic acid (80 ml_). The reaction mixture was quickly brought to reflux and stirred under reflux for 20 min. The reaction mixture, while still very warm, was poured over ice-H2O (600 ml_) and the precipitate that formed was filtered, dissolved in EtOAc-MeOH and concentrated to generate slightly impure product. The filtrated was extracted with EtOAc (2x). The organic extracts were pooled, treated with brine, dried over anhydrous MgSO4, filtered and concentrated to generate crude desired product 1. Precipitation from EtOAc-EtOH generated a batch of pure desired product. The remainder of the crude material was purified by flash column chromatography using (19:1 ) CH2CI2-MeOH followed by (14:1 ) CH2CI2-MeOH as elution solvent. A total of 3.5 g (70% yield) of desired product was isolated as off- white to pale brown solid.LC-MS: [M+H]+ m/z= 166.1 and [M-H]" m/z= 164.1 ; 1 HNMR/DMSO-d6: consistent for desired product

Reference： [1]Itoh, Naoki; Sakamoto, Takeshi; Miyazawa, Etsuko; Kikugawa, Yasuo [Journal of Organic Chemistry, 2002, vol. 67, # 21, p. 7424 - 7428]
[2]Current Patent Assignee: PFIZER INC - WO2008/150848, 2008, A1 Location in patent: Page/Page column 103

2
[ 53412-38-7 ]
[ 26021-57-8 ]

Yield	Reaction Conditions	Operation in experiment
100%	With borane-THF; In tetrahydrofuran; at 0 - 20℃;	Compound 48 (0.39 g, 2.35 mmol) was dissolved in THF and IM BH3-THF (7.05 ml, 7.05 mmol) was added to the reaction mixture at 0 0C slowly over a time of 5 min. After the addition the reaction mixture was warmed to the room temperature and left overnight. Excess borane was destroyed by careful addition of methanol. The solvent was removed and the crude reaction mixture was extracted in EtOAc to give an oily pure compound in quantitative yield (0.34 g.). 1H NMR(dmso-d6): 8.48 (s, IH), 6.37 (d, IH, J=8.47 Hz), 5.96 (d, IH, J=2.75 Hz), 5.82 (dd, IH, J=8.44, 2.76 Hz), 3.97 (t, 2H, J=4.38 Hz), 3.18 (t, 2H, J=4.31 Hz). 13C NMR (dmso-d6): 152.2, 136.6, 135.8, 116.7, 103.8, 102.0, 65.0, 47.2. ES- HRMS [M+H]+ 152.0711. Calcd for (C8Hi0NO2): 152.0711
95%	With borane-THF; In tetrahydrofuran; at 5 - 20℃; for 24.5h;Inert atmosphere;	A solution of 53 (2.2 g, 13.32 mmol) in anhydrous THF (40 mL) was stirred in an ice bath under N2 for 30 mins. Borane tetrahydrofuran complex solution (1 M, 40 mL) was added to the solution above using a syringe pump over 30 mins, while maintaining the temperature of the solution below 5 C. The resulting reaction mixture was left in the ice bath and slowly warm to rt. After 24 h, the solution was placed in an ice bath again, and excess borane reagent was destroyed by carefully adding MeOH until no gas evolved. The solvent was evaporated under reduced pressure, the residue was purified by flash column chromatography with silica gel (50 g), using ErO Ac/Hexane as eluent to obtain 54 (1.914 g, 95%).
95%	With borane-THF; In tetrahydrofuran; at 0 - 20℃; for 24.5h;Inert atmosphere;	A solution of 53 (2.2 g, 13.32 mmol) in anhydrous THF (40 mL) was stirred in an ice bath under N2 for 30 mins. Borane tetrahydrofuran complex solution (1 M, 40 mL) was added to the solution above using a syringe pump over 30 mins, while maintaining the temperature of the solution below 5 C. The resulting reaction mixture was left in the ice bath and slowly warm to rt. After 24 h, the solution was placed in an ice bath again, and excess borane reagent was destroyed by carefully adding MeOH until no gas evolved. The solvent was evaporated under reduced pressure, the residue was purified by flash column chromatography with silica gel (50 g), using ErOAc/Hexane as eluent to obtain 54 (1.914 g, 95%).

Reference： [1]Patent: WO2009/36351,2009,A2 .Location in patent: Page/Page column 21; 22/24
[2]Patent: WO2020/23911,2020,A2 .Location in patent: Page/Page column 72; 73
[3]Patent: WO2020/33435,2020,A1 .Location in patent: Paragraph 0250; 0254

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P321
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P353	Rinse skin with water/shower.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 53412-38-7 ] {[proInfo.proName]}

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Application In Synthesis of [ 53412-38-7 ]

[ 53412-38-7 ] Synthesis Path-Upstream 1~1

[ 53412-38-7 ] Synthesis Path-Downstream 1~2

Precautionary Statements-General

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