1092790-21-0|Isoquinolin-7-ylboronic acid| Ambeed

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CAS No. :	1092790-21-0
Formula :	C₉H₈BNO₂
M.W :	172.98
SMILES Code :	OB(C1=CC2=C(C=C1)C=CN=C2)O
MDL No. :	MFCD08234617
InChI Key :	SVSZHSMOMDNMLS-UHFFFAOYSA-N
Pubchem ID :	23597419

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P280-P305+P351+P338-P310

Yield	Reaction Conditions	Operation in experiment
80%	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; at 90℃; for 1h;	To a solution of (3A,8A,9S, 10/y 3S,I46)-i 7-iodo-iO,13~dimethyi- 2,3,4,7,8,9,10,1 1 ,12, 13,14, 15-dodecahydro-l H-cyclopenta[a]phenanthren-3-ol (50 mg, 0.13 mmol) in 1 ,4-dioxane (5 ml.) and Na2C03 2M aq. (0.32 rnL, 0.63 mmol) was added isoquinoiin- 7-ylboromc acid (25 mg, 0.14 mmol). The solution was thoroughly degassed and then Pd(PPh3)2.Cb. (5 mg, 0.006 mmol) was added and the mixture was heated to 90 C for 1 hour. The reaction was quenched with H2O and extracted with EtOAc (3 x 50 mL), dried over MgSQ4, and condensed to give a brown oil that was purified by reverse phase chromatography using a gradient of 1-90% MeCN in H2O to give the title compound (1) as a beige solid (40 mg, 80% yield). 41 NMR (500 MHz, DMSO-de): d 9.66 (s, 111).8.55 (d, J = 5Hz, ill).8.35 (s, ill).8.20 (d, ./ 61 lz.1H), 8.13 (s.2H), 6.39 (s, 1H), 5.33 (s, 1H), 3.28 (m, 1H), 3.17 (s, 1H), 2.38-1.99 (m, 6H), 1.81-1.52 (m, 8H), 1.45-1.33 (m, 3H), 1.15 (s.3H), 1.03 (s, 3H). MS m/z 400.39
80%	With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,4-dioxane; water; at 90℃; for 1h;	To a solution of (3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro- 1H-cyclopenta[a]phenanthren-3-ol (50 mg, 0.13 mmol) in 1,4-dioxane (5 mL) and Na2CO3 2M aq. (0.32 mL, 0.63 mmol) was added isoquinolin-7-ylboronic acid (25 mg, 0.14 mmol). The solution was thoroughly degassed and then Pd(PPh3)2Cl2 (5 mg, 0.006 mmol) was added and the mixture was heated to 90 C for 1 hour. The reaction was quenched with ll20 and extracted with EtOAc (3 x 50 mL), dried over MgSQy and condensed to give a brown oil that was purified by reverse phase chromatography using a gradient of 1-90% MeCN in H2O to give the title compound (1) as a beige solid (40 mg, 80% yield). NMR (500 MHz, DMSQ-de): d 9.66 (s, 1H), 8.55 (d, J = 5Hz, 1H), 8.35 (s, 1H), 8.20 (d,./ 6Hz, 1H), 8.13 (s, 2H), 6.39 (s, 1H), 5.33 (s, 1H), 3.28 (m, 111).3.17 (s, 111).2.38-1.99 (m, 611).1.81-1.52 (m, 8H), 1.45-1.33 (m, 3H), 1.15 (s, 311).1.03 (s, 3H). MS m/z 400.39 [M+H]+..

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P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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Code	Phrase
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P378
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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.
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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:
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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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P401
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Disposal
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P501	Dispose of contents/container to ...
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CAS No.: 1092790-21-0

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CAS No.: 1092790-21-0

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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