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[ CAS No. 106730-54-5 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D3D

Chemical Structure| 106730-54-5

Chemical Structure| 106730-54-5

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Quality Control of [ 106730-54-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 106730-54-5 ]

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Product Details of [ 106730-54-5 ]

CAS No. :	106730-54-5	MDL No. :	MFCD25541649
Formula :	C₁₄H₁₀N₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	250.26	Pubchem ID :	4593
Synonyms :	1. Olprinone

Computed Properties of [ 106730-54-5 ]

TPSA :Topological Polar Surface Area	70.2	H-Bond Acceptor Count :	3
XLogP3 :	1.5	H-Bond Donor Count :	1
SP3 :	0.07	Rotatable Bond Count :	1

Safety of [ 106730-54-5 ]

Signal Word:	Warning	Class	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 106730-54-5 ]

Upstream synthesis route of [ 106730-54-5 ]
Downstream synthetic route of [ 106730-54-5 ]

[ 106730-54-5 ] Synthesis Path-Upstream 1~11

1
[ 913835-63-9 ]
[ 84725-13-3 ]
[ 106730-54-5 ]

Yield	Reaction Conditions	Operation in experiment
71.7%	With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In toluene at 90 - 100℃; for 24.00 h; Inert atmosphere	13.3 g of compound iii (0.062 mol), 12.1 g of compound vi (0.075 mol), 4.5 g of bis(triphenylphosphine)palladium(II) chloride (0.006 mol), 1.0 mol/L potassium carbonate solution 64ml in argon under the protection of added to 133ml toluene, heated to 90 ~ 100 , incubation reaction 24h. The reaction mixture was poured into 200 ml of purified water, extracted with 70 ml of ethyl acetate three times, twice with 100 ml of saturated brine, dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give a pale gray solid which was beaten with petroleum ether for 1 hour to give an off-white solid, i.e., Oprinon (compound ii), and weighed 11.2 g in a yield of 71.7percent.

Reference： [1] Patent: CN106349246, 2017, A. Location in patent: Paragraph 0023; 0028; 0029

2
[ 106730-70-5 ]
[ 107-91-5 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

3
[ 6188-23-4 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567
[2] Patent: CN106349246, 2017, A

4
[ 1072-97-5 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

5
[ 36052-24-1 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

6
[ 116355-16-9 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

7
[ 116355-20-5 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

8
[ 116355-08-9 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

9
[ 136117-69-6 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

10
[ 116355-21-6 ]
[ 106730-54-5 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567

11
[ 4241-27-4 ]
[ 106730-54-5 ]

Reference： [1] Patent: CN106349246, 2017, A

[ 106730-54-5 ] Synthesis Path-Downstream 1~10

1
[ 106730-54-5 ]
[ 119615-63-3 ]

Yield	Reaction Conditions	Operation in experiment
84.6%	With hydrogenchloride; In methanol; water; at 70 - 80℃; for 0.166667h;	To a 250 mL three-necked flask, Intermediate IV 9.82 g, methanol 39 mL, and purified water 118 mL were added, and the mixture was stirred and warmed. The temperature was controlled at 70-80 C, 6.5 mL of concentrated hydrochloric acid was added dropwise, the solid was completely dissolved, and the temperature was kept for 10 min, and the temperature was lowered to room temperature. The solid was precipitated, suction filtered, and the filter cake was washed with a small amount of water, and dried at 45 C for 1 h to obtain a pale yellow solid of 11.32 g. It is a crude crude product of apricot hydrochloride with a yield of 94.7%.To a 250 mL three-necked flask, 10.00 g of crude aprenamine hydrochloride was added, and 110 mL of purified water was added thereto, and the mixture was heated to 85 C with stirring, completely dissolved, kept for 10 minutes, and lowered to room temperature. The filter cake was suction filtered, and the filtrate was washed with a small amount of purified water, and dried at 40 C for 1 hour to obtain an off-white solid of 8.46 g. The yield was 84.6%.

Reference： [1]Patent: CN109575017,2019,A.Location in patent: Paragraph 0035; 0048-0050; 0051; 0060-0062; 0063; 0072-0074

2
[ 106730-54-5 ]
olprinone hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62.5%	With hydrogenchloride; In ethanol; N,N-dimethyl-formamide; at 80℃; for 1.0h;	11.0 g of compound ii (0.044 mol) was added to 110 ml of DMF, heated to 80 C, and 9 ml of a mixed solution of concentrated hydrochloric acid and ethanol was added dropwise to the reaction flask (concentrated hydrochloric acid: ethanol = 1: 1), and the mixture was stirred at 80 C for 1 h. Stop heating, cooling crystallization, the crystal filter, add 165ml methanol - water (2: 1)Heating to reflux, adding activated carbon stirring decolorization, hot filter mother liquor cooling stirring and recrystallization, filtered white solid, that is, <strong>[106730-54-5]olprinone</strong> hydrochloride (compound i), dry weighing 8.4g, the yield of 62.5%.

Reference： [1]Patent: CN106349246,2017,A.Location in patent: Paragraph 0023; 0030

3
[ 106730-70-5 ]
[ 107-91-5 ]
[ 106730-54-5 ]

Yield	Reaction Conditions	Operation in experiment
87.9%	With sodium methylate; In ethanol; for 1.0h;Reflux;	To a 500 mL three-necked flask, Intermediate III 12.78 g, 166 mL of absolute ethanol, 6.98 g of cyanoacetamide (SM4), and 6.02 g of sodium methoxide were successively added, and the mixture was heated to reflux with stirring, and the reaction was kept for 1 h. The reaction was monitored by TLC, and the disappearance of the spot of the intermediate III was regarded as the end of the reaction (developing agent = dichloromethane: methanol = 10:1). At room temperature, 64 mL of purified water was added, about 7 mL of glacial acetic acid was added slowly, pH was adjusted to 7-8, solids were precipitated, stirred at room temperature for 1 h, suction filtered, washed with a small amount of ethanol, and the filter cake was dried at 45 C for 1 h to obtain a yellow solid 12.26. g, intermediate IV, yield 87.9%.

Reference： [1]Patent: CN109575017,2019,A.Location in patent: Paragraph 0035; 0045-0047; 0051; 0059; 0063; 0071
[2]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 1556 - 1567

4
[ 106730-54-5 ]
[ 109-70-6 ]
[ 143951-92-2 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 1486 - 1493

5
[ 106730-54-5 ]
[ 107-08-4 ]
[ 141354-45-2 ]
[ 143951-66-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 1486 - 1493

6
[ 106730-54-5 ]
[ 107-08-4 ]
[ 141354-45-2 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 666 - 674

7
[ 106730-54-5 ]
[ 75-03-6 ]
1-Ethyl-5-imidazo[1,2-a]pyridin-6-yl-6-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile [ No CAS ]
[ 143951-65-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 1486 - 1493

8
[ 106730-54-5 ]
[ 116355-37-4 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 666 - 674

9
[ 106730-54-5 ]
[ 106730-68-1 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine; In acetic acid;	EXAMPLE 11 5-(3-Bromoimidazo[1,2-a]pyridin-6-yl)-1,2-dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile hydrobromide In 10 ml of acetic acid was dissolved 0.3 g of <strong>[106730-54-5]1,2-dihydro-5-(imidazo[1,2-a]pyridin-6-yl)-6-methyl-2-oxo-3-pyridinecarbonitrile</strong>. To the solution 0.2 g of bromine was added and the mixture was warmed to 30 C. After cooling, precipitated white crystals were taken by filtration. After washing with ether, the crystals were recrystallized from methanol to obtain 0.4 g of 5-(3-bromoimidazo[1,2-a]pyridin-6-yl)-1,2-dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile hydrobromide. Melting point: >300 C. Nuclear magnetic resonance spectrum (in DMSO-d6): 12.90(b, s), 8.68(1H, s), 8.32(1H, s), 8.24(1H, s), 7.99(1H, d, J=9 Hz), 7.81(1H, dd, J=2, 9 Hz), 2.30(3H, s)

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 1556 - 1567
[2]Patent: US4751227,1988,A

10
[ 106730-54-5 ]
[ 106730-63-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 1556 - 1567

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
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.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
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.
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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.
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P353	Rinse skin with water/shower.
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P370	In case of fire:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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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.
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P405	Store locked up.
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P411
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P413
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P422
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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.
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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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H222	Extremely flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H242	Heating may cause a fire
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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
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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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H341	Suspected of causing genetic defects
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H361d	Suspected of damaging the unborn child
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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