[ CAS No. 72752-80-8 ]

Name: 72752-80-8|Methyl 2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxylate|95+%
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Quality Control of [ 72752-80-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 72752-80-8 ]

Product Details of [ 72752-80-8 ]

CAS No. :	72752-80-8	MDL No. :	MFCD12827780
Formula :	C₉H₇NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUJBKRLYHYJMNF-UHFFFAOYSA-N
M.W :	193.16	Pubchem ID :	12564532
Synonyms :

Calculated chemistry of [ 72752-80-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.11
TPSA :	72.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.85 mg/ml ; 0.0096 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.47 mg/ml ; 0.00763 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.243 mg/ml ; 0.00126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Safety of [ 72752-80-8 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 72752-80-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 72752-80-8 ]

[ 72752-80-8 ] Synthesis Path-Downstream 1~19

1
[ 75-44-5 ]
[ 63435-16-5 ]
[ 72752-80-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; toluene

Reference： [1]v. Meyer [Journal fur praktische Chemie (Leipzig 1954), 1915, vol. <2> 92, p. 265]

2
[ 50-00-0 ]
[ 72752-80-8 ]
[ 139-59-3 ]
2-[(4-Phenoxy-phenylamino)-methoxy]-benzooxazole-6-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	In methanol for 0.166667h; Ambient temperature;

Reference： [1]Varma; Kapoor [Pharmazie, 1980, vol. 35, # 2, p. 78 - 80]

3
[ 50-00-0 ]
[ 72752-80-8 ]
[ 101-79-1 ]
2-[4-(4-Chloro-phenoxy)-phenylamino]-methoxy}-benzooxazole-6-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Pharmazie,1980,vol. 35,p. 78 - 80

4
[ 131761-63-2 ]
[ 72752-80-8 ]

Yield	Reaction Conditions	Operation in experiment
	With water In methanol at 48℃; pH 8.2 (phosphate or carbonate buffer);

Reference： [1]Atkinson, Jeffrey; Morand, Peter; Arnason, John T.; Niemeyer, Hermann M.; Bravo, Hector R. [Journal of Organic Chemistry, 1991, vol. 56, # 5, p. 1788 - 1800]

5
[ 63435-16-5 ]
[ 530-62-1 ]
[ 72752-80-8 ]

Yield	Reaction Conditions	Operation in experiment
95%	In pyridine; at 20℃; for 36h;	Example 11a; ;Step 1 : Methyl 2-oxo-2,3-dihydrobenzo\|"d]oxazole-6-carboxylate (129); [0732] A solution of hydroxyaniline 128 (1.085 g, 6.49 mmol) and carbonyl diimidazole(1.409 g, 8.69 mmol) in pyridine (3 mL) was stirred at room temperature for 36 h then diluted with AcOEt, washed with 5% KHSO4 (pH=2), saturated NaHCO3, brine, dried over MgS04, filtered and concentrated to give title compound 129 (1.19 g, 95% yield).[0733] IH NMR (DMSO-d6) delta (ppm): 7.80 to 7.78 (m, IH), 7.74 to 7.73 (m, IH), 7.18 to7.16 (m, IH), 3.83 (s, 3H).
92%	In tetrahydrofuran; for 3h;Reflux;	EXAMPLE 2The preparation of ethyl {3-[6-(2-dimethylaminoethylcarbamoyl)-2-oxobenzoxazol-3-ylmethyl]phenyl}carbamate (?A29?) is carried out analogously to the following scheme:2.1 9.36 g (0.056 mol) of methyl 3-hydroxy-4-aminobenzoate and 9.85 g of 1,1'-carbonyldiimidazole are dissolved in 125 ml of THF in a 250 ml single-necked flask with reflux condenser and drying tube, and the mixture is refluxed for 3 h. For work-up, the solvent is removed in a rotary evaporator, and the residue is taken up in dichloromethane and washed 3× with 1 N HCl and 1× with water. The organic phase is dried over sodium sulfate and evaporated to dryness in a rotary evaporator; yield 9.92 g (92%) of methyl 2-oxo-2,3-dihydrobenzoxazole-6-carboxylate; ESI: 194 (M+H); HPLC: Rt=2.57 min (method B).
	In tetrahydrofuran; for 24h;Reflux;	To a solution of methyl 4-amino-3-hydroxybenzoate (Intermediate 75, 1 .06 g, 6.34 mmol) in THF (13.5 mL) was added carbonyl diimidazole (1.88 g, 1 1 .6 mmol) and the reaction mixture was heated to reflux temperature for 1 day. After that time, the solvent was removed and the residue was partitioned between CH2CI2 and 1 N aqueous HCI solution. The organic phase was washed with 1 N aqueous HCI solution (2x) and water, dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure to provide the title compound as white solid (870 mg of a 79% purity, 56% yield). The crude was used in the next step without any further purification.LRMS (m/z): 194 (M+1 )+.

In tetrahydrofuran; for 24h;Reflux;

Intermediate 76.methyl 2-oxo-2,3-dihydro-1 ,3-benzoxazole-6-carboxylateTo a solution of methyl 4-amino-3-hydroxybenzoate (Intermediate 75, 1 .06 g, 6.34 mmol) in THF (13.5 mL) was added carbonyl diimidazole (1.88 g, 1 1 .6 mmol) and the reaction mixture was heated to reflux temperature for 1 day. After that time, the solvent was removed and the residue was partitioned between CH2CI2 and 1 N aqueous HCI solution. The organic phase was washed with 1 N aqueous HCI solution (2x) and water, dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure to provide the title compound as white solid (870 mg of a 79% purity, 56% yield). The crude was used in the next step without any further purification.LRMS (m/z): 194 (M+1 )+.

Reference： [1]Patent: WO2007/118137,2007,A1 .Location in patent: Page/Page column 106-107
[2]Patent: US2010/280030,2010,A1 .Location in patent: Page/Page column 25
[3]Patent: WO2013/68552,2013,A1 .Location in patent: Page/Page column 70
[4]Patent: WO2013/68554,2013,A1 .Location in patent: Page/Page column 80

Yield	Reaction Conditions	Operation in experiment
		Also, the invention provides a compound selected from the group consisting of: ... [3-(4-Benzylpiperidin-1-yl)-2-hydroxypropyl]carbamic acid benzyl ester; {2-(tert-Butyldimethylsilanyloxy)-3-[4-(4-fluorobenzyl)piperidin-1-yl]propyl}carbamic acid benzyl ester; {2-(tert-Butyldimethylsilanyloxy)-3-[4-benzylpiperidin-1-yl]propyl}carbamic acid benzyl ester; {2-(tert-Butyldimethylsilanyloxy)-3-[4-(4-fluorobenzyl)piperidin-1-yl]propylamine; Methyl 2-oxo-2,3-dihydrobenzoxazole-6-carboxylate; 2-Oxo-2,3-dihydrobenzoxazole-6-carboxylic acid; 2-Oxo-2,3-dihydrobenzoxazole-6-carboxylic acid [3-(4-benzylpiperidin-1-yl)-2-(tert-butyldimethylsilanyloxy)propyl]amide; 2-Oxo-2,3-dihydrobenzoxazole-6-carboxylic acid [3-(4-(4-fluorobenzyl)piperidin-1-yl)-2-(tert-butylimethylsilanyloxy)propyl]amide; ...

7
[ 32315-10-9 ]
[ 63435-16-5 ]
[ 72752-80-8 ]

Yield	Reaction Conditions	Operation in experiment
81%	With triethylamine In dichloromethane at 20℃;

Reference： [1]Current Patent Assignee: RESVERLOGIX CORP - WO2007/16525, 2007, A2 Location in patent: Page/Page column 89

8
[ 72752-80-8 ]
[ 54903-16-1 ]

Yield	Reaction Conditions	Operation in experiment
94%		The product (1.64 g, 8.47 mmol) from step 1 was dissolved in a mixture of methanol (5 mL) and tetrahydrofuran 5 mL. Potassium hydroxide (1.25 g, 22.28 mmol) in water (6 mL) was added. The reaction mixture was refluxed at 7O0C for 3 days and 800C for 2 days. The solvent was evaporated in vacuo. Water was added and the reaction mixture was acidified with 1N HCI (pH 4~5) and extracted with ethyl acetate. The solvent was evaporated in vacuo to leave 1.43 g (94%) of pure compound. The compound was used for the following reaction without further purification.

Reference： [1]Patent: WO2007/16525,2007,A2 .Location in patent: Page/Page column 89

9
[ 72752-80-8 ]
[ 3958-57-4 ]
[ 1092566-57-8 ]

Yield	Reaction Conditions	Operation in experiment
67%	With potassium carbonate In acetonitrile for 16h; Reflux;	2.2.2 2.2 1 g (5.2 mmol) of the substance methyl 2-oxo-2,3-dihydrobenzoxazole-6-carboxylate is dissolved in 20 ml of acetonitrile, 2.8 g (20.3 mmol) of potassium carbonate and 1.24 g (5.7 mmol) of m-nitrobenzyl bromide are added, and the mixture is heated under reflux for 16 h. After cooling, 30 ml of dichloromethane are added to reaction mixture, and the mixture is extracted with 2×20 ml of water, the organic phase is dried over sodium sulfate, and the solvent is removed by distillation. The residue is slurried in methanol, filtered off with suction and washed with diethyl ether. The substance is reacted further without further purification; yield: 1.15 g (67%) of methyl 3-(3-nitrobenzyl)-2-oxo-2,3-dihydrobenzoxazole-6-carboxylate; m.p. 149-151° C.; ESI: 329 (M+H); HPLC: Rt=5.12 min (method A).

Reference： [1]Current Patent Assignee: MERCK KGAA - US2010/280030, 2010, A1 Location in patent: Page/Page column 25

10
[ 2374-03-0 ]
[ 72752-80-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: hydrogenchloride / 48 h / 0 - 20 °C 2: tetrahydrofuran / 24 h / Reflux
	Multi-step reaction with 2 steps 1: hydrogenchloride / 0 - 20 °C 2: tetrahydrofuran / 24 h / Reflux

Reference： [1]Current Patent Assignee: ALMIRALL SA - WO2013/68552, 2013, A1
[2]Current Patent Assignee: ALMIRALL SA - WO2013/68554, 2013, A1

11
[ 72752-80-8 ]
[ 207552-68-9 ]

Yield	Reaction Conditions	Operation in experiment
24%	With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃;	6-(Hydroxymcthyl)benzo[d]oxazol-2(3H)-one (52-2): 1M lithium aluminum hydride in tetrahydrofuran (39 mL, 39 mmol, 1.5 equiv) was added at a rate maintaining the reaction temperature below 5°C to a mixture of compound 52-1 (5 g, 25.6 mmol, 1 equiv) in tetrahydrofuran (120 mL) at 0°C. The reaction was stirred at room temperature for overnight, at which point LC/MS analysis indicated the reaction was complete. The reaction was cooled to 5°C, water (1.5 mL), 4N sodium hydroxide solution (3 mL) and water (6 mL) was added sequentially. The mixture was stirred at room temperature for 30 minutes and filtered. The filtrate was concentrated under reduced pressure. The residue was purified on an Interchim automated chromatography system (220 g Sorbtech silica gel column), eluting with a gradient of 0 to 10% methanol in dichloromethane to give compound 52-2 (1.03 g, 24% yield) as a yellow solid. (CH-QZH-01-021).
148 mg	With lithium aluminium tetrahydride In tetrahydrofuran at 5 - 20℃; for 1.58333h; Inert atmosphere;	Intermediate 77. 6-(hydroxymethyl)-1 ,3-benzoxazol-2(3H)-one To a solution of methyl 2-oxo-2,3-dihydro-1 ,3-benzoxazole-6-carboxylate (865 mg of 79% purity, 3.51 mmol) in THF (15 mL) was added, under argon atmosphere and at 0 °C, lithium aluminium hydride (400 mg, 10.5 mmol) in portions in order to maintain the internal temperature below 5 °C. After the last addition, the thick suspension was allowed to warm up to room temperature and stirred for 1 .5 hours. Then, water was added (0.4 mL) dropwise followed by addition of 4N sodium hydroxide (0.4 mL) and water (1 .2 mL). The mixture was filtered and the solid residue was washed with EtOH. The ethanolic phase was concentrated to dryness. The brown solid obtained was purified by reverse phase column chromatography over C18 modified silica gel eluting with water:MeOH (from 0 to 100% of MeOH) to give a pure fraction of the title compound (148 mg, 26% yield).LRMS (m/z): 166 (M+1 )+.
148 mg	With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 1.5h; Inert atmosphere;	Intermediate 77. 6-(hydroxymethyl)-1 ,3-benzoxazol-2(3H)-one Intermediate 77. 6-(hydroxymethyl)-1 ,3-benzoxazol-2(3H)-oneTo a solution of methyl 2-oxo-2,3-dihydro-1 ,3-benzoxazole-6-carboxylate (865 mg of 79% purity, 3.51 mmol) in THF (15 mL) was added, under argon atmosphere and at 0 °C, lithium aluminium hydride (400 mg, 10.5 mmol) in portions in order to maintain the internal temperature below 5 °C. After the last addition, the thick suspension was allowed to warm up to room temperature and stirred for 1 .5 hours. Then, water was added (0.4 mL) dropwise followed by addition of 4N sodium hydroxide (0.4 mL) and water (1 .2 mL). The mixture was filtered and the solid residue was washed with EtOH. The ethanolic phase was concentrated to dryness. The brown solid obtained was purified by reverse phase column chromatography over C18 modified silica gel eluting with water:MeOH (from 0 to 100% of MeOH) to give a pure fraction of the title compound (148 mg, 26% yield).LRMS (m/z): 166 (M+1 )+.

Reference： [1]Current Patent Assignee: UNIVERSITY OF SYDNEY; KYNAN DUKE IP - WO2021/127743, 2021, A1 Location in patent: Page/Page column 197; 198
[2]Current Patent Assignee: ALMIRALL SA - WO2013/68552, 2013, A1 Location in patent: Page/Page column 70; 71
[3]Current Patent Assignee: ALMIRALL SA - WO2013/68554, 2013, A1 Location in patent: Page/Page column 80-81

12
[ 72752-80-8 ]
[ 1435516-84-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 1.58 h / 5 - 20 °C / Inert atmosphere 2: 1H-imidazole / N,N-dimethyl-formamide / 16 h / 0 - 20 °C
	Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 1.5 h / 0 - 20 °C / Inert atmosphere 2: 1H-imidazole / N,N-dimethyl-formamide / 16 h / 0 - 20 °C

Reference： [1]Current Patent Assignee: ALMIRALL SA - WO2013/68552, 2013, A1
[2]Current Patent Assignee: ALMIRALL SA - WO2013/68554, 2013, A1

13
[ 72752-80-8 ]
[ 1435516-85-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 1.58 h / 5 - 20 °C / Inert atmosphere 2: 1H-imidazole / N,N-dimethyl-formamide / 16 h / 0 - 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Sealed tube
	Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 1.5 h / 0 - 20 °C / Inert atmosphere 2: 1H-imidazole / N,N-dimethyl-formamide / 16 h / 0 - 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 4 h / 120 °C / Sealed tube

Reference： [1]Current Patent Assignee: ALMIRALL SA - WO2013/68552, 2013, A1
[2]Current Patent Assignee: ALMIRALL SA - WO2013/68554, 2013, A1

14
[ 19213-72-0 ]
[ 63435-16-5 ]
[ 72752-80-8 ]

Reference： [1]RSC Advances,2014,vol. 4,p. 59594 - 59602

15
[ 72752-80-8 ]
C₁₃H₁₅NO₅S [ No CAS ]
methyl 3-(2-((7-methoxyquinolin-4-yl)oxy)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate In N,N-dimethyl-formamide at 50℃; for 5h;	Methyl 3-(2-((7-methoxyquinolin-4-yl)oxy)ethyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxylate (11d) General procedure: The crude product above (2.0mmol) was dissolved in DMF (20mL). The corresponding benzo[d]oxazol-2(3H)-one (2.4mmol) and Cs2CO3 (782mg, 2.4mmol) was added to the solution. The reaction mixture was stirred at 50°C for 5h and then cooled to room temperature. The mixture was diluted with water (40mL) and then was extracted with ethyl acetate (20mL×3). The combined organic layer was washed by saturated sodium chloride solution for three times, dried over anhydrous Na2SO4 and concentrated under reduced pressure. The residue was purified by silica gel chromatography to afford 11. White solid (17%, 4 steps). 1H NMR (300MHz, CDCl3) δ 8.65 (d, J=5.3Hz, 1H), 8.03 (dd, J=8.2, 1.5Hz, 1H), 7.89 (d, J=1.4Hz, 1H), 7.82 (d, J=9.2Hz, 1H), 7.33 (d, J=2.4Hz, 1H), 7.24 (d, J=8.3Hz, 1H), 7.08 (dd, J=9.2, 2.6Hz, 1H), 6.61 (d, J=5.3Hz, 1H), 4.53 (t, J=4.9Hz, 2H), 4.41 (t, J=4.9Hz, 2H), 3.94 (d, J=3.3Hz, 3H), 3.92 (s, 3H). 13C NMR (101MHz, CDCl3) δ 167.52 (s), 162.53 (s), 162.10 (s), 155.76 (s), 152.92 (s), 152.55 (s), 143.68 (s), 136.64 (s), 127.88 (s), 126.60 (s), 124.11 (s), 120.18 (s), 116.81 (s), 112.93 (s), 109.33 (s), 108.55 (s), 100.63 (s), 66.75 (s), 56.91 (s), 53.85 (s), 43.28 (s). MS (ESI): 395.1 [M+H]+. Purity: >95%

Reference： [1]Lu, Dong; Shen, Aijun; Liu, Yang; Peng, Xia; Xing, Weiqiang; Ai, Jing; Geng, Meiyu; Hu, Youhong [European Journal of Medicinal Chemistry, 2016, vol. 115, p. 191 - 200]

16
[ 72752-80-8 ]
diethyl ((2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)methyl)phosphonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C 2: zinc(II) iodide / tetrahydrofuran / 3 h / 70 °C

Reference： [1]Current Patent Assignee: UNIVERSITY OF SYDNEY; KYNAN DUKE IP - WO2021/127743, 2021, A1

17
[ 72752-80-8 ]
(E)-6-(2-bromo-3-ethoxy-5-((2-(trimethylsilyl)ethoxy)methoxy)styryl)benzo[d]oxazol-2(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C 2.1: zinc(II) iodide / tetrahydrofuran / 3 h / 70 °C 3.1: potassium <i>tert</i>-butylate / 1,2-dimethoxyethane / 1 h / 0 °C 3.2: 48 h / 20 °C

Reference： [1]Current Patent Assignee: UNIVERSITY OF SYDNEY; KYNAN DUKE IP - WO2021/127743, 2021, A1

18
[ 72752-80-8 ]
(E)-6-(3-ethoxy-2-(3-methylbut-2-en-1-yl)-5-((2-(trimethylsilyl)ethoxy)methoxy)styryl)benzo[d]oxazol-2(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C 2.1: zinc(II) iodide / tetrahydrofuran / 3 h / 70 °C 3.1: potassium <i>tert</i>-butylate / 1,2-dimethoxyethane / 1 h / 0 °C 3.2: 48 h / 20 °C 4.1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / water; 1,4-dioxane / 20 h / 100 °C

Reference： [1]Current Patent Assignee: UNIVERSITY OF SYDNEY; KYNAN DUKE IP - WO2021/127743, 2021, A1

19
[ 72752-80-8 ]
(E)-6-(3-ethoxy-5-hydroxy-2-(3-methylbut-2-en-1-yl)styryl)benzo[d]oxazol-2(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C 2.1: zinc(II) iodide / tetrahydrofuran / 3 h / 70 °C 3.1: potassium <i>tert</i>-butylate / 1,2-dimethoxyethane / 1 h / 0 °C 3.2: 48 h / 20 °C 4.1: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / water; 1,4-dioxane / 20 h / 100 °C 5.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 24 h / 70 °C

Reference： [1]Current Patent Assignee: UNIVERSITY OF SYDNEY; KYNAN DUKE IP - WO2021/127743, 2021, A1

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P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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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. 72752-80-8 ]

Quality Control of [ 72752-80-8 ]

Related Doc. of [ 72752-80-8 ]

Product Details of [ 72752-80-8 ]

Calculated chemistry of [ 72752-80-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 72752-80-8 ]

Application In Synthesis of [ 72752-80-8 ]

[ 72752-80-8 ] Synthesis Path-Downstream 1~19

Related Functional Groups of [ 72752-80-8 ]

Amides

Esters

Related Parent Nucleus of [ 72752-80-8 ]

Benzoxazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 72752-80-8 ]

Related Parent Nucleus of
[ 72752-80-8 ]