[ CAS No. 41491-53-6 ]

Name: 41491-53-6|2-(3-Bromophenyl)-5-methyl-1,3,4-oxadiazole|98%
Brand: Ambeed
SKU: A770690
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COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 41491-53-6 ]

CAS No. :	41491-53-6	MDL No. :	MFCD08691468
Formula :	C₉H₇BrN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFORTEWAPHTQIB-UHFFFAOYSA-N
M.W :	239.07	Pubchem ID :	26966989
Synonyms :

Safety of [ 41491-53-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41491-53-6 ]

* 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 [ 41491-53-6 ]

[ 41491-53-6 ] Synthesis Path-Downstream 1~7

Yield	Reaction Conditions	Operation in experiment
	Stammverb., Acyl.;
	entspr. Benzhydrazid, RC(OEt)3;

2
[ 39115-96-3 ]
[ 78-39-7 ]
[ 41491-53-6 ]

Yield	Reaction Conditions	Operation in experiment
89%	With ammonium chloride; In ethanol; for 0.75h;Reflux;	General procedure: To asolution of hydrazide (0.73 mmol) in 10 mL of anhydrous ethanol, added triethyl orthoester (0.81 mmol) and ammonium chloride (0.219 mmol). The solution was stirred and heated to reflux until it complete (0.5-18 h). The reaction mass was cooled to room temperature and concentrated under vacuum. The crude product was made into slurry in a mixture of hexanes and ether (3:1), filtered,washed with deionized water or purified by column chromatography.
84%	at 110℃; for 3.5h;	210c) 2-(3-Bromophenyl)-5-methyl-1 ,3,4-oxadiazole A solution of 3-bromobenzohydrazide (55.0 mg, 0.256 mmol) and triethyl orthoacetate (1 132 mu, 6.14 mmol) was stirred at 1 10 C for 3.5 h. LCMS showed good conversion. The reaction mixture was concentrated. The crude product was taken up in DCM (~1 mL) and purified on a silica cartridge (12 g) with a Combiflash Companion, eluting at 20 mL/min with a gradient running from 0 % EtOAc / hexanes to 40 % EtOAc / hexanes over 25 min. The desired fractions were concentrated on the rotary evaporator to afford the title compound (51 .1 mg, 0.214 mmol, 84 % yield). LC-MS m/z 240.9 (M+H)+, 0.81 min (ret. time).

Reference： [1]Tetrahedron Letters,2014,vol. 55,p. 6776 - 6778
[2]Patent: WO2017/60854,2017,A1 .Location in patent: Page/Page column 520
[3]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 324 - 328

3
[ 14047-29-1 ]
[ 41491-53-6 ]
C₁₆H₁₂N₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate

Reference： [1]Angell, Richard M.; Angell, Tony D.; Bamborough, Paul; Brown, David; Brown, Murray; Buckton, Jacky B.; Cockerill, Stuart G.; Edwards, Chris D.; Jones, Katherine L.; Longstaff, Tim; Smee, Penny A.; Smith, Kathryn J.; Somers, Don O.; Walker, Ann L.; Willson, Malcolm [Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 1, p. 324 - 328]

4
[ 489455-69-8 ]
[ 41491-53-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: hydrogenchloride / dichloromethane; 1,4-dioxane / 16.5 h / 20 °C 2: 3.5 h / 110 °C

Reference： [1]Current Patent Assignee: OTSUKA HOLDINGS CO LTD - WO2017/60854, 2017, A1

5
[ 585-76-2 ]
[ 41491-53-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 0.25 h / Reflux 1.2: 5.5 h / Reflux 2.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 16.5 h / 20 °C 3.1: 3.5 h / 110 °C

Reference： [1]Current Patent Assignee: OTSUKA HOLDINGS CO LTD - WO2017/60854, 2017, A1

6
[ 33279-01-5 ]
[ 41491-53-6 ]
2-(3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)-3-oxopentanenitrile [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 15380 - 15405

7
N-ethyl-9-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-2-amine [ No CAS ]
[ 41491-53-6 ]
N-ethyl-9-methyl-6-(3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%	With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane at 110℃; for 24h; Inert atmosphere; Sealed tube;

Reference： [1]Díaz, José Luis; Cuevas, Félix; Pazos, Gonzalo; Álvarez-Bercedo, Paula; Oliva, Ana I.; Sarmentero, M. Ángeles; Font, Daniel; Jiménez-Aquino, Agustín; Morón, María; Port, Adriana; Pascual, Rosalía; Dordal, Albert; Portillo-Salido, Enrique; Reinoso, Raquel F.; Vela, José Miguel; Almansa, Carmen [Journal of Medicinal Chemistry, 2021, vol. 64, # 4, p. 2167 - 2185]

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Code	Phrase
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P321
P322
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P342	If experiencing respiratory symptoms:
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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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
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H228	Flammable solid
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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
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H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
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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
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H351	Suspected of causing cancer
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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. 41491-53-6 ]

Quality Control of [ 41491-53-6 ]

Related Doc. of [ 41491-53-6 ]

Product Details of [ 41491-53-6 ]

Safety of [ 41491-53-6 ]

Application In Synthesis of [ 41491-53-6 ]

[ 41491-53-6 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 41491-53-6 ]

Aryls

Bromides

Related Parent Nucleus of [ 41491-53-6 ]

Oxadiazoles

Precautionary Statements-General

Prevention

Response

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Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 41491-53-6 ]

Related Parent Nucleus of
[ 41491-53-6 ]