867162-37-6|(3-Chloropyrazin-2-yl)(2-phenylquinolin-7-yl)methanamine| Ambeed

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CAS No. :	867162-37-6
Formula :	C₂₀H₁₅ClN₄
M.W :	346.81
SMILES Code :	NC(C1=NC=CN=C1Cl)C2=CC=C3C=CC(C4=CC=CC=C4)=NC3=C2

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 16.0h;	(4-({ [(3-Chloro-pyrazin-2-yl)-(2-phenyl-quinolin-7-yl)-methyl]-carbamoyl}-methyl)- piperidine-1-carboxylic acid benzyl ester); [1123] (3-Chloropyrazin-2-yl)(2-phenylquinolin-7-yl)-methanamine (120.00 mg, 0.35 mmol), EDC (100.64 mg, 0.53 mmol) and HOBt (47.29 mg, 0.35 mmol) were suspended in CH2C12 (2 mL) and charge with DIEA (122.00 muL, 0.70 mmol) followed by the addition of 1- N-Cbz-4-piperidineacetic acid (127.56 mg, 0.46 mmol). The reaction mixture was stirred at rt for 16 h. The reaction mixture was diluted with CH2Cl2 (10 mL) and washed with saturated NaHC03 (2 x 20 mL) and brine (2 x 20 mL). The organic layer was dried over Na2S04 and concentrated in vacuo. The crude product was purified by a 10 g Jones silica gel (wetted with 50% EtOAc/ Hexane, dried loaded onto silica, and run with 60% EtOAc/ Hexanes - 70% EtOAc/ Hexanes) affording the desired product; ¹H NMR (400 MHz, CHLOROFORM-d) 8 8.56 (1 H, d, J=2.47), 8.39 (1 H, d, J= 2.50), 8.23 (1 H, d, J= 4.77), 8.11 (2 H, d, J= 7.06), 7.85 (3 H, dd, J= 8.60, J= 8.38), 7.74 (1 H, s), 7.50 (3H, m), 7.32 (6H, m), 6.78 (1 H, d, J= 7.76), 5.10 (2 H, s), 4.11 (2 H, m), 2.75 (2 H, m), 2.21 (2 H, d, J= 7.00), 2.01 (1 H, m), 1.67 (2 H, m), 1.15 (2 H, d, J= 8.921) ; MS (ES+): m/z 605.96/606.98/608.93 (100/40/15) [MH(at)] ; HPLC: tR = 3.33 min. (OpenLynx, nonpolar_5min.).
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 16.0h;	(3-Chloropyrazin-2-yl)(2-phenylquinolin-7-yl)-methanamine (120.00 mg, 0.35 mmol), EDC (100.64 mg, 0.53 mmol) and HOBt (47.29 mg, 0.35 mmol) were suspended in CH2Cl2 use CH2C12(2 mL) and charge with DIEA (122.00 muL, 0.70 mmol) followed by the addition of l-JV-Cbz-4-piperidineacetic acid (127.56 mg, 0.46 mmol). The reaction mixture was stirred at rt for 16 h. The reaction mixture was diluted with CH2Cl2 (10 mL) and washed with saturated NaHCO3 (2 x 20 mL) and brine (2 x 20 mL). The organic layer was dried over Na2SO4 and concentrated in vacuo. The crude product was purified by a 10 g Jones silica gel (wetted with 50% EtOAc / Hexane, dried loaded onto silica, and run with 60% EtOAc / Hexanes - > 70% EtOAc / Hexanes). The product was evaporated in vacuo which afforded the title compound; 1H NMR (400 MHz, CHLOROFORM-d) delta 8.56 (1 H, d, J=IAT), 8.39 (1 H, d, J= 2.50), 8.23 (1 H, d, J= 4.77), 8.11 (2 H, d, J= 7.06), 7.85 (3 H, dd, J= 8.60, J= 8.38), 7.74 (1 H, s), 7.50 (3H, m), 7.32 (6H, m), 6.78 (1 H, d, J= 7.76), 5.10 (2 H, s), 4.11 (2 H, m), 2.75 (2 H, m), 2.21 (2 H, d, J= 7.00), 2.01 (1 H, m), 1.67 (2 H, m), 1.15 (2 H, d, J= 8.921); MS (ES+): m/z 605.96/606.98/608.93 (100/40/15) [MH+]; HPLC: tR = 3.33 min. (OpenLynx, nonpolar_5min.).

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; for 24h;	3-Methylenecyclobutanecarboxylic acid [(3-chloropyrazin-2-yl)-(2-phenyl-quinolin-7- yl)-methyl]-amide; [1196] C-(3-Chloro-pyrazin-2-yl)-C-(2-phenylquinolin-7-yl)-methylamine (690mg, 1.99mmol) was dissolved in 6.0mL of CH2C12 followed by the addition of EDC (600mg, 2.98mmol) and HOBT (300mg, 1.99mmol). 3-Methylenecyclobutanecarboxylic acid (300mg, 2.59mmol) was dissolved in l.OmL of CH2Cl2 and added to the homogenous reaction mixture. After 24h the reaction was concentrated in vacuo and dissolved in EtOAc and the organic layer was washed with sat. NaHC03. The organic layer was washed with H20 and brine. The organic layers where combined, dried over sodium sulfate, filtered and concentrated in vacuo. The crude product was purified by silica gel column chromatography [Jones Flashmaster, l Og cartridge, eluting with 50% EtOAc: Hex] to obtain the desired product as a white fluffy solid; ¹H NMR (400MHz, CDC13): No. = 2.82-2.92 (m, 2H), 2.99- 3.06 (m, 2H), 4.77-4.80 (m, 2H), 6.81 (d, 1H, J= 7.8 Hz), 7.45-7.54 (m, 3H), 7.83-7.88 (m, 3H), 8.10 (d, 2H, J= 7.1 Hz), 8.22-8.23 (brm, 1H), 8.39 (d, 1H, J= 1.79 Hz), 8.59 (d, 1H, J = 2.5 Hz) ; MS (ES+): 440.93 (M+1), 442.91 (M+3).
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; for 24h;	C-(3-Chloro-pyrazin-2-yl)-C-(2-phenylquinolin-7-yl)-methylamine (690mg, 1.99mmol) was dissolved in 6.OmL Of CH2Cl2 followed by the addition of EDC (600mg, 2.98mmol) and HOBT (300mg, 1.99mmol). 3-Methylenecyclobutanecarboxylic acid (300mg, 2.59mmol) was dissolved in 1.OmL Of CH2Cl2 and added to the homogenous reaction mixture. After 24h the reaction was concentrated in vacuo and dissolved in EtOAc and the organic layer was washed with sat. NaHCO3. The organic layer was washed with H2O and brine. The organic layers where combined, dried over sodium sulfate, filtered and concentrated in vacuo. The crude product was purified by silica gel column chromatography [Jones Flashmaster, 1Og cartridge, eluting with 50% EtOAc: Hex] to obtain the desired product as a white fluffy solid; 1H NMR (400MHz, CDCl3): δ = 2.82-2.92 (m, 2H), 2.99-3.06 (m, 2H), 4.77-4.80 (m, 2H), 6.81 (d, IH, J= 7.8 Hz), 7.45-7.54 (m, 3H), 7.83-7.88 (m, 3H), 8.10 (d, 2H, J= 7.1 Hz), 8.22-8.23 (brm, IH), 8.39 (d, IH, J= 1.79 Hz), 8.59 (d, IH, J= 2.5 Hz); MS (ES+): 440.93 (M+l), 442.91 (M+3).

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.
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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.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P263	Avoid contact during pregnancy/while nursing.
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P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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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.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
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P320
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P321
P322
P330	Rinse mouth.
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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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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
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P401
P402	Store in a dry place.
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P411
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P413
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P422
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P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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CAS No.: 867162-37-6

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CAS No.: 867162-37-6

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[ 867162-37-6 ] Synthesis Path-Downstream 1~2

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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