[ CAS No. 1126779-11-0 ] {[proInfo.proName]}

Name: 1126779-11-0|3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|95%
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SKU: A193029
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Product Details of [ 1126779-11-0 ]

CAS No. :	1126779-11-0	MDL No. :	MFCD12031452
Formula :	C₁₆H₂₇BN₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZNDYJQBCSOGOJQ-UHFFFAOYSA-N
M.W :	306.21	Pubchem ID :	53217144
Synonyms :

Safety of [ 1126779-11-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1126779-11-0 ]

* 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 [ 1126779-11-0 ]

[ 1126779-11-0 ] Synthesis Path-Downstream 1~2

1
[ 110-87-2 ]
[ 857530-80-4 ]
[ 1126779-11-0 ]

Yield	Reaction Conditions	Operation in experiment
		Reference Example 3; 3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (4.95 g) was dissolved in THF (45 mL), and 3,4-dihydro-2H-pyran (3.05 mL) and TFA (1.99 mL) were added. The reaction mixture was stirred with heating under reflux for 8 hr, poured into saturated aqueous sodium hydrogen carbonate, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate and concentrated. The obtained residue was washed with diisopropyl ether-hexane (1:2) to give the title compound (5.34 g) as colorless crystals.1H-NMR (CDCl3) delta: 1.28 (12H, s), 1.45-1.59 (4H, m), 1.83-1.92 (1H, m), 2.00-2.14 (1H, m), 2.35 (3H, s), 2.45 (3H, s), 3.52-3.75 (1H, m), 3.95-4.16 (1H, m), 5.18 (1H, dd).

Reference： [1]Patent: US2009/270359,2009,A1 .Location in patent: Page/Page column 33-34

2
[ 1126779-11-0 ]
[ 154607-01-9 ]
[ 1126779-17-6 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In tetrahydrofuran; water for 24h; Inert atmosphere; Reflux;	4.2 (Synthesis method 2) 3,5-Dimethyl-1-(tetrahydro-2H-pyran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (28.3 g) synthesized in Reference Example 3, 4-bromo-2-chlorobenzonitrile (22.9 g) and triethylamine (25.8 mL) were dissolved in THF-water (6:1) (217 mL), and 1,1'-bis(diphenylphosphino)ferrocene palladium (II) dichloride dichloromethane complex (1:1) (2.26 g) was added under a nitrogen atmosphere. The reaction mixture was stirred with heating under reflux for 24 hr, and concentrated. The obtained residue was poured into saturated aqueous ammonium chloride solution, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate and concentrated. The obtained residue was purified by column chromatography to give 2-chloro-4-[3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl]benzonitrile (20.0 g) as colorless crystals. A mixture of the obtained 2-chloro-4-[3,5-dimethyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl]benzonitrile (18.7 g) and 10% hydrochloric acid methanol solution (180 mL) was stirred at room temperature for 4 hr. The reaction mixture was poured into ice-cooled 1 mol/L aqueous sodium hydroxide solution to quench the reaction, methanol was evaporated and the obtained aqueous layer was extracted with ethyl acetate. The organic layer was washed with saturated brine, dried over anhydrous magnesium sulfate and concentrated. The obtained residue was washed with diisopropyl ether-hexane to give the title compound (13.7 g) as colorless crystals. 1H-NMR (DMSO-d6) δ: 2.33 (6H, s), 7.24-7.30 (1H, m), 7.42 (1H, d), 7.70 (1H, d).

Reference： [1]Current Patent Assignee: TAKEDA PHARMACEUTICAL COMPANY LIMITED - US2009/270359, 2009, A1 Location in patent: Page/Page column 34

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[ 1126779-11-0 ]

Pyrazoles

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P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
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Code	Phrase
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P353	Rinse skin with water/shower.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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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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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
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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
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
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H336	May cause drowsiness or dizziness
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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. 1126779-11-0 ] {[proInfo.proName]}

Quality Control of [ 1126779-11-0 ]

Related Doc. of [ 1126779-11-0 ]

Product Details of [ 1126779-11-0 ]

Safety of [ 1126779-11-0 ]

Application In Synthesis of [ 1126779-11-0 ]

[ 1126779-11-0 ] Synthesis Path-Downstream 1~2

Related Functional Groups of [ 1126779-11-0 ]

Organoboron

Esters

Related Parent Nucleus of [ 1126779-11-0 ]

Pyrazoles

Tetrahydropyrans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 1126779-11-0 ]

Related Parent Nucleus of
[ 1126779-11-0 ]