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CAS No. :	71875-81-5
Formula :	C₁₆H₁₈N₂O₆
M.W :	334.32
SMILES Code :	O=C([C@H]1CC[C@H](CN2C(C=CC2=O)=O)CC1)ON3C(CCC3=O)=O
MDL No. :	MFCD08274640
InChI Key :	JJAHTWIKCUJRDK-UHFFFAOYSA-N
Pubchem ID :	125175

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Yield	Reaction Conditions	Operation in experiment
39%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃;Inert atmosphere;	The product of the preceding step B (10.0 g, 42.1 mmol) was dissolved in dichioromethane (50 mL) under Ar, treated with N-hydroxysuccinimide (7.27 g, 63.2 mmol) and 1 -(3 -dimethylaminopropyl)3-ethylcarbodiimide hydrochloride (EDAC, 12.4 g, 64.5 mmol), and the reaction was stirred at ambient temperature overnight. The resulting brown solution was diluted with dichloromethane, washed with water and brine, dried over Na2SO4, filtered over a sintered glass funnel, and the filtrate concentrated and dried in vacuo. This product was then dissolved in hot ethyl acetate, treated with activated charcoal (1.5 g), filtered, and the filtrate cooled. Filtration of the crystalline product, washing with cold ethyl acetate, and suction drying then gave the title compound as a tan solid (5.52 g, 39%). 1H NMR (300 MHz, CDC13) 5 6.72 (s, 2H), 3.42 (m, 2H), 2.85 (br s, 4H), 2.56 (tt, 1H, J= 12Hz, 4Hz), 2.18 (m, 2H), 1.80 (m, 2H),1.70 (m, 1H), 1.56 (m, 2H), 1.09 (m, 2H).
	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 4h;	To a solution of 6 (0.387 g, 1.60 mmol) and N-hydroxysuccinimide (HOSu) (0.562 g, 4.90 mmol) in 19.6 mL of DCM was added 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDCI·HCl) (0.939 g, 4.90 mmol) at room temperature and stirred for 4 h. The solvent was removed and the residue was dissolved in ethyl acetate. The solution was washed with 10% citric acid (three times), satd NaHCO3 (three times) and brine, dried over MgSO4 and concentrated to afford crude product 7 which was used without further purification. To a solution of c(RGDfK)·2TFA (50 mg, 0.06 mmol) and 7 (13.4 mg, 0.04 mmol) in 2 mL of DMF was added DIPEA (34.8 muL, 0.20 mmol) and the solution was stirred at room temperature. After 9 h, the solvent was removed in vacuo. Purification of the crude product by preparative RP-HPLC afforded 8 (19.1 mg, 40% for two-steps) as trifluoroacetate salt of colorless freeze-dried amorphous. HRMS (FAB) m/z: calcd for C39H55N10O10+ [M+H]+ 823.4097, found 823.4091.

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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.
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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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P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P321
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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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.
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
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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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.: 71875-81-5

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CAS No.: 71875-81-5

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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