[ CAS No. 115314-17-5 ] {[proInfo.proName]}

Name: 115314-17-5|(R)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate|97%
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Quality Control of [ 115314-17-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 115314-17-5 ]

SDS Specification

Alternatived Products of [ 115314-17-5 ]

Product Details of [ 115314-17-5 ]

CAS No. :	115314-17-5	MDL No. :	MFCD00013436
Formula :	C₉H₉NO₆S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIHIHVZYAAMDPM-MRVPVSSYSA-N
M.W :	259.24	Pubchem ID :	146513
Synonyms :

Calculated chemistry of [ 115314-17-5 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.03
TPSA :	110.1 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.76 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.621 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	3.17 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.49

Safety of [ 115314-17-5 ]

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P201-P264-P280-P370+P378-P308+P313	UN#:	1325
Hazard Statements:	H315-H319-H341-H228	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 115314-17-5 ]

* 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 [ 115314-17-5 ]

[ 115314-17-5 ] Synthesis Path-Downstream 1~11

1
[ 30165-97-0 ]
[ 115314-14-2 ]
[ 741719-53-9 ]

Reference： [1]Journal of Organic Chemistry,1989,vol. 54,p. 1295 - 1304

2
[ 629-96-9 ]
[ 115314-14-2 ]
3-O-Eicosyl-sn-glycerol 1-(3'-nitrobenzenesulfonate) [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 2945 - 2955

3
[ 7735-43-5 ]
[ 115314-14-2 ]
[ 157999-16-1 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 2945 - 2955

4
[ 2373-31-1 ]
[ 115314-14-2 ]
(2R)-glycidyl-6-(4-methylcoumarinyl)ether [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
37%		1.56 g (8.9 mmol) 6-hydroxy-4-methylcoumarin and 1.6 g potassium carbonate were combined in a solvent mixture composed of 30 mL dry dimethyl-formamide and 30 mL acetone. The resulting solution was heated to reflux, after which 2.5 g (9.6 mmol) <strong>[115314-14-2](2R)-(-)-glycidyl 3-nitrobenzenesulfonate</strong> was added to the solution. The reaction mixture was heated at 50-60 C. for 3 hr with stirring. To the solution was added 30 mL ethyl acetate and 30 mL water, resulting in precipitate formation. The solid was filtered, and the organic phase was saved. The aqueous phase was extracted with 4×25 mL ethyl acetate. The combined organic phase was dried over sodium sulfate. After filtration, solvent evaporation yielded crude product as a solid. This material was recrystallized from ethyl acetate:ethanol:acetone (30:5:5) to yield 0.76 g (37% yield) product. Additional product was obtained from the mother liquor.

Reference： [1]Patent: US6800768,2004,B1 .Location in patent: Page column 26

5
[ 115314-14-2 ]
5-bromo-2,3-difluoro-phenol [ No CAS ]
[ 702687-42-1 ]

Yield	Reaction Conditions	Operation in experiment
97%		Example 2a F F F I OH 0, acaione Fl OH F 0 1 /o,, o/ Br' Br onc Br i Br o o (R)-2- (5-BROMO-2, 3-DIFLUORO-PHENOXYMETHYL)-OXIRANE; To an acetone solution (0.1 M, 240 mL) of commercially available 5-bromo-2,3- difluorophenol (5.0 g, 23.93 mmol) was added K2CO3 (9.92 g, 71.77 mmol), and the mixture was heated to reflux for 30 min. After cooling this mixture to RT, (2R)- (-)-GLYCIDYL 3- nitrobenzenesulfonate (6.20 g, 23.93 mmol) was added, and the resulting mixture was heated to reflux overnight. After cooling to RT, the solids were removed by filtration and washed well with ethyl acetate. The filtrate was concentrated and partitioned between ethyl acetate and IN HC1. The organic portion was washed successively with 5% NAHCO3 AND brine, dried (MGSO4), filtered and concentrated to a solid. Purification by FCC (15% ethyl acetate/hexanes) gave the product as a white solid in 97% yield (6.19 g).
97%		General procedure: (a) (R)-2-(5-Bromo-2,3-difluoro-phenoxymethyl)-oxirane To an acetone solution (0.1 M, 240 mL) of commercially available 5-bromo-2,3-difluorophenol (5.0 g, 23.93 mmol) was added K2CO3 (9.92 g, 71.77 mmol), and the mixture was heated to reflux for 30 min. After cooling this mixture to RT, <strong>[115314-14-2](2R)-(-)-glycidyl 3-nitrobenzenesulfonate</strong> (6.20 g, 23.93 mmol) was added, and the resulting mixture was heated to reflux overnight. After cooling to RT, the solids were removed by filtration and washed well with ethyl acetate. The filtrate was concentrated and partitioned between ethyl acetate and 1N HCl. The organic portion was washed successively with 5% NaHCO3 and brine, dried (MgSO4), filtered and concentrated to a solid. Purification by FCC (15% ethyl acetate/hexanes) gave the product as a white solid in 97% yield (6.19 g).

Reference： [1]Patent: WO2005/30749,2005,A1 .Location in patent: Page/Page column 14-15
[2]Patent: US9227914,2016,B2 .Location in patent: Page/Page column 9

6
[ 98192-14-4 ]
[ 115314-14-2 ]
[ 1198606-86-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 3.16667h;	(Step B) Synthesis of (S)-2-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide 2-Bromo-N-methylbenzenesulfonamide (10 g) obtained from above Example 1-1 Step A was dissolved in dimethylformamide (100 mL), and (R)-glycidyl 3-nitrobenzenesulfonate (WAKO, 11.4 g), and potassium carbonate (KANTO, 11.05 g) were added thereto, followed by stirring at 80 C. for 3 hours and 10 minutes. After cooling to room temperature, water was added to the reaction solution and extraction was carried out with ether. The organic layer was washed with water and brine in order, dried over anhydrous sodium sulfate, and the solvent was removed by distillation under reduced pressure. The residue was purified by silica gel column chromatography to obtain the target compound (8.63 g).

Reference： [1]Patent: US2010/22601,2010,A1 .Location in patent: Page/Page column 22

7
[ 13513-82-1 ]
[ 115314-14-2 ]
(R)-2-[1-(2-methoxyphenyl)ethoxymethyl]oxirane [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 3809 - 3813

8
[ 1953-54-4 ]
[ 115314-14-2 ]
[ 256373-14-5 ]

Yield	Reaction Conditions	Operation in experiment
72%		General procedure: K2CO3 (0.1433g, 1.04mmol) was added to a stirred solution of hydroxyindole (0.0461g, 0.35mmol) in dry DMF (4mL) at room temperature under argon atmosphere; after 1h a DMF solution (3mL) of compound 2 (0.0815g, 0.31mmol) was added and the mixture was stirred overnight. After 14h (TLC control, CHCl3/ CH3OH 99:1) the reaction mixture was quenched by adding ammonium chloride (saturated aqueous solution), then was extracted with diethyl ether and the organic layer washed with brine. After drying over Na2SO4, the organic layer was concentrated in vacuo and the crude was purified by column chromatography on silica gel (eluent: CH2Cl2/EtOAc 99:1). 4.2.2 (-)-(R)-5-Oxiranylmethoxy-1H-indole (4) Compound 4 was isolated as a brown thick oil (0.045 g, 72%). [alpha]D20 -2.2 (c 1.2, CHCl3); Rf 0.5 (CH2Cl2/EtOAc 99:1); deltaH (500 MHz, CDCl3) 8.16 (1H, s), 7.31-7.14 (3H, m), 6.92 (1H, dd, J = 1.5 and 8.5 Hz), 6.5 (1H, s), 4.27 (1H, dd, J = 3.5 and 12.0 Hz), 4.04 (1H, dd, J = 6 and 11.0 Hz), 3.43-3.42 (1H, m), 2.94 (1H, t, J = 4.5 Hz), 2.81 (1H, dd, J 3.0 and 5.5 Hz); deltaC (125 MHz, CDCl3) 153.0, 131.2, 128.1, 125.0, 112.8, 111.7, 103.8, 102.3, 69.6, 50.4, 44.9; MS (EI) m/z: 189 (M+) (100), 132 (80), 104 (54). Anal. Calcd for C11H11NO2: C, 69.83; H, 5.86, N, 7.40. Found: C, 69.82; H, 5.87; N, 7.35.

Reference： [1]Tetrahedron,2009,vol. 65,p. 5984 - 5989
[2]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 4792 - 4802
[3]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 2948 - 2950

9
[ 91-21-4 ]
[ 115314-14-2 ]
[ 1616077-52-1 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium fluoride; In tetrahydrofuran; at 0 - 20℃;	To a solution of 1,2,3,4-tetrahydroisoquinoline (5g, 7.52mmol) in THF(100 mL) was added KF (8.57 g, 150.4mmol) at 0C. <strong>[115314-14-2](R)-oxiran-2-ylmethyl 3-nitrobenzenesulfonate</strong> (10.7g, 41.4 mmol) was added to the reaction in lh. The solution was stirred at room temperature overnight. The solid was removed by filtration and washed with THF. The solution was then concentrated and the residue used for next step without further purification (11.3 g Yield 80%). LCMS (m/z): 190.1 (M+l).
80%	With potassium fluoride; In tetrahydrofuran; at 0 - 20℃;	To a solution of 11 1,2,3,4-tetrahydroisoquinoline (5 g, 7.52 mmol) in 12 THF (100 mL) was added 13 KF (8.57 g, 150.4 mmol) at 0 C. 25 <strong>[115314-14-2](R)-oxiran-2-ylmethyl 3-nitrobenzenesulfonate</strong> (10.7 g, 41.4 mmol) was added to the reaction in 1 h. The solution was stirred at room temperature overnight. The solid was removed by filtration and washed with THF. The solution was then concentrated and the residue used for next step without further purification (11.3 g Yield 80%). LCMS (m/z): 190.1 (M+1).

Reference： [1]Patent: WO2014/100730,2014,A1 .Location in patent: Paragraph 00257
[2]Patent: US2019/83482,2019,A1 .Location in patent: Paragraph 0224-0225

10
[ 161417-28-3 ]
[ 115314-14-2 ]
(R)-4-bromo-3-(oxiran-2-ylmethoxy)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39.4 g		4-Bromopyridin-3-ol (36.9 g, 212 mmol) was taken up in DMF (667 ml.) under nitrogen. Cesium carbonate (189 g, 579 mmol) was added in one portion and the mixture stirred for 10 min. (R)- oxiran-2-ylmethyl 3-nitrobenzenesulfonate (50 g, 193 mmol) was added over -10 min and the reaction left to stir at room temperature overnight. The reaction was cooled in an ice-bath and water (1000 imL) was added slowly (exothermic). The solution was extracted with EtOAc (2 x 500 imL). The aqueous layer was diluted with brine (1000 imL) and then re-extracted with EtOAc (2 x 1000 imL). The combined organics were washed with water (2 x 2000 imL) and 5% LiCI (2000 imL) and then dried with Na2S04, filtered and concentrated in vacuo to give (R)-4-bromo-3-(oxiran-2- ylmethoxy)pyridine (39.4 g) as an orange oil. 1 H NM R (400MHz, CDCI3) delta-ppm 8.27 (1 H, s), 8.10 (1 H, d), 7.52 (1 H, d), 4.44 (1 H, dd) 4.15 (1 H, dd), 3.43 (1 H, m), 2.95 (1 H, m), 2.87 (1 H, dd). LCMS (2 min, Formic): Rt = 0.60 min, MH+ 230/232. The oil was taken up immediately into tBuOH (100 mL) for use in the next reaction.

Reference： [1]Patent: WO2014/140077,2014,A1 .Location in patent: Page/Page column 58

11
[ 613-84-3 ]
[ 115314-14-2 ]
(R)-5-methyl-2-(oxiran-2-ylmethoxy)benzaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	With caesium carbonate; In N,N-dimethyl-formamide; at 20℃;	To a solution of 2-hydroxy-5-methylbenzaldehyde (5 g, 36.7 mmol) in DMF (80 mL) was added <strong>[115314-14-2](R)-oxiran-2-ylmethyl 3-nitrobenzenesulfonate</strong> (10.47 g, 40.4 mmol) and C52CO3 (35.9 g, 110 mmol). The mixture was stirred at room temperature overnight.LCMS indicated a completion of the reaction. The mixture was diluted with EtOAc and water, extracted with EtOAc. The combined organic layer was washed with brine, dried over MgSO4 and concentrated. The crude sample was purified with a 120g ISCO column eluted with 0-100% EtOAc/hexanes for 40 mm. The desired fraction was collected and concentrated to give Intermediate I-26A (7 g, 36.4 mmol, 99 % yield) as colorless oil. ?HNMR (400MHz, chloroform-d) 10.50 (s, 1H), 7.65 (d, J=2.2 Hz, 1H), 7.35 (ddd, J8.6,2.4, 0.7 Hz, 1H), 6.90(d,J8.6Hz, 1H), 4.36 (dd,J11.1, 3.0 Hz, 1H), 4.05 (dd,J11.1,5.6 Hz, 1H), 3.40 (ddt, J=5.6, 4.1, 2.8 Hz, 1H), 2.94 (dd, J4.7, 4.1 Hz, 1H), 2.80 (dd,J4.8, 2.6 Hz, 1H), 2.32 (s, 3H); LC-MS: method C, RT = 1.59 mm, MS (ESI) m/z: 193.0(M+H)
99%	With caesium carbonate; In N,N-dimethyl-formamide; at 20℃;	To a solution of 2-hydroxy-5-methylbenzaldehyde (5 g, 36.7 mmol) in DMF (80 mL) was added <strong>[115314-14-2](R)-oxiran-2-ylmethyl 3-nitrobenzenesulfonate</strong> (10.47 g, 40.4 mmol) and C52CO3 (35.9 g, 110 mmol). The mixture was stirred at room temperature overnight.10 LCMS indicated a completion of the reaction mixture. The mixture was diluted with EtOAc and water, extracted with EtOAc. The combined organic layer was washed with brine, dried over MgSO4 and concentrated. The crude sample was purified with a 120g ISCO column eluted with 0-100% EtOAc/hexanes for 40 mm. The desired fractions were collected and concentrated to give Intermediate I-26A (7 g, 36.4 mmol, 99 % yield) as a15 colorless oil. ?H NMR (400MHz, chloroform-d) 10.50 (s, 1H), 7.65 (d, J=2.2 Hz, 1H),7.35 (ddd, J8.6, 2.4, 0.7 Hz, 1H), 6.90 (d, J8.6 Hz, 1H), 4.36 (dd, J=1 1.1, 3.0 Hz, 1H),4.05 (dd, J1 1.1, 5.6 Hz, 1H), 3.40 (ddt, J=5.6, 4.1, 2.8 Hz, 1H), 2.94 (dd, J=4.7, 4.1 Hz,1H), 2.80 (dd, J=4.8, 2.6 Hz, 1H), 2.32 (s, 3H); LC-MS: method C, RT = 1.59 mm, MS(ESI) m/z: 193.0 (M+H)

Reference： [1]Patent: WO2018/13776,2018,A1 .Location in patent: Page/Page column 102
[2]Patent: WO2018/13774,2018,A1 .Location in patent: Page/Page column 149

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Ghs Precautionary Statements

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Code	Phrase
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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

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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. 115314-17-5 ] {[proInfo.proName]}

Quality Control of [ 115314-17-5 ]

Related Doc. of [ 115314-17-5 ]

Product Details of [ 115314-17-5 ]

Calculated chemistry of [ 115314-17-5 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 115314-17-5 ]

Application In Synthesis of [ 115314-17-5 ]

[ 115314-17-5 ] Synthesis Path-Downstream 1~11

Related Functional Groups of [ 115314-17-5 ]

Aryls

Sulfonates

Nitroes

Related Parent Nucleus of [ 115314-17-5 ]

Epoxides

Precautionary Statements-General

Prevention

Response

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Disposal

Physical hazards

Health hazards

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Inquiry

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[ 115314-17-5 ]

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[ 115314-17-5 ]