[ CAS No. 945595-80-2 ] {[proInfo.proName]}

Name: 945595-80-2|N-(4-((3-(2-Aminopyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-4-(4-methylthiophen-2-yl)phthalazin-1-amine|98%
Brand: Ambeed
SKU: A563424
Price: 39.0 USD
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2D 3D

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Quality Control of [ 945595-80-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 945595-80-2 ]

Product Details of [ 945595-80-2 ]

CAS No. :	945595-80-2	MDL No. :	MFCD18633194
Formula :	C₂₈H₂₁N₇OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVUGFMLRJOCGAS-UHFFFAOYSA-N
M.W :	503.58	Pubchem ID :	24856041
Synonyms :

Calculated chemistry of [ 945595-80-2 ]

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.04
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	147.1
TPSA :	139.97 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	5.1
Log Po/w (WLOGP) :	6.64
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	5.47
Consensus Log Po/w :	4.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000183 mg/ml ; 0.000000364 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.78
Solubility :	0.0000083 mg/ml ; 0.0000000165 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.19
Solubility :	0.0000000033 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

Safety of [ 945595-80-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 945595-80-2 ]

* 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 [ 945595-80-2 ]

[ 945595-80-2 ] Synthesis Path-Downstream 1~27

2
[ 870221-49-1 ]
[ 123-30-8 ]
AMG 900 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: caesium carbonate / dimethyl sulfoxide / 0.08 h / 100 °C 1.2: 130 °C 2.1: <i>tert</i>-butyl alcohol / 16 h / 100 °C / Sealed tube

Reference： [1]Current Patent Assignee: THE JOHNS HOPKINS UNIVERSITY - WO2013/149026, 2013, A2

3
[ 870221-50-4 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium / methanol / 0.5 h / 20 °C / Inert atmosphere 1.2: 24 h / 50 °C 2.1: caesium carbonate / dimethyl sulfoxide / 0.08 h / 100 °C 2.2: 130 °C 3.1: <i>tert</i>-butyl alcohol / 16 h / 100 °C / Sealed tube
	Multi-step reaction with 3 steps 1.1: sodium / isopropyl alcohol; methanol / 1 h / 20 °C / Inert atmosphere 1.2: 24 h / 50 °C / Inert atmosphere 2.1: caesium carbonate / dimethyl sulfoxide / 0.08 h / 100 °C 2.2: 130 °C 3.1: <i>tert</i>-butyl alcohol / 16 h / 100 °C / Sealed tube
	Multi-step reaction with 3 steps 1.1: sodium methylate / methanol 2.1: caesium carbonate / dimethyl sulfoxide / 0.08 h / 100 °C / Sealed tube 2.2: 130 °C 3.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 3.2: 80 °C

	Multi-step reaction with 3 steps 1: sodium methylate; guanidine hydrochloride / methanol / 50 °C / Inert atmosphere 2: caesium carbonate / dimethyl sulfoxide / 150 °C / Inert atmosphere; Microwave irradiation 3: iso-butanol / 6 h / 100 °C / Inert atmosphere
	Multi-step reaction with 3 steps 1.1: sodium / methanol / 0.5 h / 20 °C / Inert atmosphere 1.2: 24 h / 50 °C 2.1: caesium carbonate / dimethyl sulfoxide / 0.08 h / 100 °C / Sealed tube 2.2: 130 °C 3.1: <i>tert</i>-butyl alcohol / 16 h / 100 °C / Sealed tube

Reference： [1]Current Patent Assignee: THE JOHNS HOPKINS UNIVERSITY - WO2013/149026, 2013, A2
[2]Current Patent Assignee: AMGEN INC - US2013/323198, 2013, A1
[3]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1
[4]Geuns-Meyer, Stephanie; Cee, Victor J.; Deak, Holly L.; Du, Bingfan; Hodous, Brian L.; Nguyen, Hanh Nho; Olivieri, Philip R.; Schenkel, Laurie B.; Vaida, Karina R.; Andrews, Paul; Bak, Annette; Be, Xuhai; Beltran, Pedro J.; Bush, Tammy L.; Chaves, Mary K.; Chung, Grace; Dai, Yang; Eden, Patrick; Hanestad, Kelly; Huang, Liyue; Lin, Min-Hwa Jasmine; Tang, Jin; Ziegler, Beth; Radinsky, Robert; Kendall, Richard; Patel, Vinod F.; Payton, Marc [Journal of Medicinal Chemistry, 2015, vol. 58, # 13, p. 5189 - 5207]
[5]Current Patent Assignee: AMGEN INC - EP2818170, 2018, B1

4
[ 149549-12-2 ]
[ 945599-45-1 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
88.8%	Stage #1: 1-chloro-4-(4-methylthiophen-2-yl)phthalazine; 4-(2-(4-aminophenoxy)pyridin-3-yl)pyrimidin-2-amine In dimethyl sulfoxide at 80℃; for 2h; Inert atmosphere; Stage #2: With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 80℃;	1.4 Step 4: N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2- thienyl)- 1 -phthalazinamine To the reaction mixture was added 1 -chloro-4(4-methylthiophen-2-yl)phthalazine (1450g, 97.2 wt%, 5.40 mol, 1.08 equiv) rinding the addition port with DMSO (520 ml, 572 g, 0.5x the volume of 4-(2-chloropyridin-3-yl)pyrimidin-2-amine). The reaction mixture was again agitated and sparged with nitrogen gas for at least 10 minutes. The sparging tube was removed, and the reaction mixture was heated to 80 +/- 20 °C for at least 2 hrs. Upon completion, as judged by HPLC, the reaction mixture was allowed to cool to RT and N,N-diisopropylethylamine (776 g, 1045 mL, 6.0 mol, 1.2 equiv) was added and the mixture was kept at about 80 +/- 10°C. Filter the mixture at about 80oC into a separate reactor vessel rinsing with DMSO (1030 mL, 1133 g, 1 V). Then adjust theraction mixture temperature to about 70+/-5 °C and add 2-propanol (13200 mL, 10360 g,12.75 V) over more than 15 minutes at about 70°C. As the reaction mistreu cools, the product begins to precipitate out of solution. Add more 2-propanol (8780 mL, 6900 g, 8.5V) to the solution slowly over more then 60 minutes at about 70°C. The reactor vessel was cooled to about 20°C over more than 60 minutes and let sit for over 2 hrs. Theproduct was filtered through an Aurora filter with a >25uM polypropylene filter cloth. Additional crops were obtained from the mother liquors by diluting with additional 2- propanol. The filter cakes were dried under a constant stream of nitrogen gas for at least 14 hrs to provide the desired product, N-(4-((3-(2-amino-4-pyrimidinyl)-2- pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)- 1 -phthalazinamine as an off-white solid.Yield: 2831 g (88.8%); purity 99.7%. MS m/z = 504 [M+H]. Calc’d for C28 H21 N7 0 5:503.58.
49%	In iso-butanol at 100℃; for 6h; Inert atmosphere;
	In <i>tert</i>-butyl alcohol at 100℃; for 16h; Sealed tube;	1 Example 1 Stet, 4: N-(4-((3-(2-amino-4-midinylY2-nyridinyfloxy’)nhenyl’)-4-(4-methyl-2-thienyl-1 -hthalazinamine Example 1 Stet, 4: N-(4-((3-(2-amino-4-midinylY2-nyridinyfloxy’)nhenyl’)-4-(4-methyl-2-thienyl-1 -hthalazinamineTo 4-(2-(4-aminophenoxy)pyridin-3 -yl)pyrimidin-2-amine and 1 -chloro-4-(4-methyl-2- thienyl)phthalazine was added tBuOH. The resulting mixture was heated at 100 °C in a sealed tube for 16 hoirs. The rection was diluted with diethyl ether and saturated sodium carbonate and vigorously shaken. The resulting solids were filtered and washed withwater, diethyl ether and air dried to yield N-(4-((3-(2-amino-4-pyrimidinyl)-2- pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)- 1 -phthalazinamine as an off-white solid. MS m/z = 504 [M+H]. Calc’d for C28 H21 N7 0 5: 503.58.

	In <i>tert</i>-butyl alcohol at 100℃; for 16h; Sealed tube;	1.4 Step 4: N-(4-((3-(2-amino-4-pyrimidinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine Step 4: N-(4-((3-(2-amino-4-pyrimidinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine To 4-(2-(4-aminophenoxy)pyridin-3-yl)pyrimidin-2-amine and 1-chloro-4-(4-methyl-2-thienyl)phthalazine was added tBuOH. The resulting mixture was heated at 100° C. in a sealed tube for 16 hours. The reaction was diluted with diethyl ether and saturated sodium carbonate and vigorously shaken. The resulting solids were filtered and washed with water, diethyl ether and air dried to yield N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine as an off-white solid. MS m/z=504 [M+H]+. Calc'd for C28H21N7OS: 503.58.
	In <i>tert</i>-butyl alcohol at 100℃; for 16h; Sealed tube;	1.4 Step 4: N-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine To 4-(2-(4-aminophenoxy)pyridin-3-yl)pyrimidin-2-amine and 1-chloro-4-(4-methyl-2-thienyl)phthalazine wasadded tBuOH. The resulting mixture was heated at 100 °C in a sealed tube for 16 hours. The rection was diluted withdiethyl ether and saturated sodium carbonate and vigorously shaken. The resulting solids were filtered and washed withwater, diethyl ether and air dried to yield N-(4-((3-(2-amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine as an off-white solid. MS m/z = 504 [M+H]+. Calc’d for C28H21N7OS: 503.58.

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 20; 21
[2]Geuns-Meyer, Stephanie; Cee, Victor J.; Deak, Holly L.; Du, Bingfan; Hodous, Brian L.; Nguyen, Hanh Nho; Olivieri, Philip R.; Schenkel, Laurie B.; Vaida, Karina R.; Andrews, Paul; Bak, Annette; Be, Xuhai; Beltran, Pedro J.; Bush, Tammy L.; Chaves, Mary K.; Chung, Grace; Dai, Yang; Eden, Patrick; Hanestad, Kelly; Huang, Liyue; Lin, Min-Hwa Jasmine; Tang, Jin; Ziegler, Beth; Radinsky, Robert; Kendall, Richard; Patel, Vinod F.; Payton, Marc [Journal of Medicinal Chemistry, 2015, vol. 58, # 13, p. 5189 - 5207]
[3]Current Patent Assignee: THE JOHNS HOPKINS UNIVERSITY - WO2013/149026, 2013, A2 Location in patent: Page/Page column 13
[4]Current Patent Assignee: AMGEN INC - US2013/323198, 2013, A1 Location in patent: Paragraph 0049
[5]Current Patent Assignee: AMGEN INC - EP2818170, 2018, B1 Location in patent: Paragraph 0032; 0036

5
[ 4752-10-7 ]
[ 162607-15-0 ]
AMG 900 [ No CAS ]

Reference： [1]Patent: US2013/323198,2013,A1
[2]Patent: EP2818170,2018,B1

6
[ 945595-80-2 ]
[ 1787233-78-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In water at 20℃; Sonication;	12 Preparation of Hydrochloride Salt Crystalline Form B of AMG 900 To about 43 mg of AMG 900 free base crystalline Form A was added about 4 mL of 0. iN HC1 to form a slurry. The slurry was dispersed in a sonic bath and stirredovernight at room temperature. The slurry was filtered to isolate the titled productmaterial.NMR Data for AMG 900 hydrochloride salt (crystalline Form B)‘H NMR (400 MHz, DMSO-d6) ö ppm 2.11 -2.17 (m, 1 H) 2.30 (dt, J=3.64, 1.85 Hz, 3H) 3.86 (d, J=13.20 Hz, 1 H) 7.15 - 7.36 (m, 2 H) 7.50 (d, J=8.90 Hz, 1 H) 8.02 - 8.08 (m,1 H) 8.20 - 8.25 (m, 1 H)

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 47

7
[ 945595-80-2 ]
[ 1787233-82-2 ]

Yield	Reaction Conditions	Operation in experiment
69 mg	With sulfuric acid In dimethyl sulfoxide; isopropyl alcohol at 60℃; for 3.25h;	19 Preparation of Sulfate Salt Crystalline Form A of AMG 900 A solution of 200 mg H2504 diluted to 10 mL with DMSO was prepared. About 1 mL of the H2504 - DMSO solution (approx 20 mg) was added to a vial charged with100 mg AMG 900. The mixture became a solution. 2 mL of 2-propanol was added to thesolution. 0.2 additional mL of 2-propanol was added to the solution and the solution became cloudy. The cloudy solution was sonicated until crystalline materials began to precipitate. The mixture was heated to redissolve the precipitated solids, then maintained at about 60 °C in an oil bath. Solids began to crash out of solution after about 15 minutes. The mixture was continuously heated at 60°C in the oil bath for about 3 hours, then it wascooled to RT. The mixture was centrifuged to obtain the titled solid state product. The supernatant was assayed and found to contain about 5 mg/ml the AMG 900 salt. The rest of the salt slurry was filtered on a medium glass frit to give 69 mg of the titled product as a yellow solid.NMR Data for AMG 900 Sulfate Salt crystalline Form A: ‘H NMR (400 MHz, DMSO20 d6) ö ppm 8.84 (m, 1H), 8.51 (m, 1H), 8.40 (m, 2H), 8.29 (dd, 1H), 8.24 (m, 2H), 7.73 (d,2H), 7.62 (d, 1H), 7.47 (s, 1H), 7.36 (m, 4H), 2.35 (s, 3H). (residual solvents notreported)Melting Point for the Sulfate Salt (Form A): Undefined

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 59

8
[ 945595-80-2 ]
[ 104-15-4 ]
[ 1787233-81-1 ]

Yield	Reaction Conditions	Operation in experiment
1.1 g	In tert-butyl methyl ether; N,N-dimethyl-formamide at 20℃;	17 Preparation of Tosylate (Toluenesulfonate) Salt Crystalline Form A of AMG 900 To a solution of AMG 900 free base crystalline Form A (1.1 grams, 2.18 mmol) in N,N-dimethylformamide (5.5 mL) was added toluenesulfonic acid monohydrate (0.42 grams, 2.18 mmol). To the mixture was added tert-butyl methyl ether (12 mL) andN,N5 dimethylformamide (0.5 mL), and the resulting slurry was stirred overnight at 20 °C. Themixture was filtered and the filter cake was washed with tert-butyl methyl ether. The resulting solids were dried under nitrogen gas to provide 1.1 grams of AMG 900 tosylate salt crystalline Form A.NMR Data for AMG 900 Tosylate Salt Crystalline Form A: ‘H NMR (400 MHz,DMSO-d6) ö ppm 8.83 (m, 1H), 8.50 (m, 1H), 8.40 (m, 2H), 8.29 (dd, 1H), 8.23 (m, 2H),7.73 (m, 2H), 7.62 (m, 1H), 7.48 (m, 3H), 7.36 (m, 4H), 7.10 (m, 2H), 2.35 (m, 3H), 2.28(s, 3H).Melting Point for the AMG 900 Tosylate Salt (Form A): Undefined

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 55; 56

9
[ 945595-80-2 ]
[ 75-75-2 ]
[ 1787234-16-5 ]

Yield	Reaction Conditions	Operation in experiment
0.56 g	In tert-butyl methyl ether; N,N-dimethyl-formamide at 20 - 70℃; for 48h;	3 Preparation of Methanesulfonate Salt Crystalline Form A of AMG 900 To a flask containing a solution of AMG 900 freebase (1.0 gram, 1.99 mmol) inN,N-dimethylformamide (2 mL) was added methanesulfonic acid (0.13 mL, 1.99 mmol).Added tert-butyl methyl ether (2 mL) then immerse the mixture in a 70 °C oil bath or other heat source. Additional tert-butyl methyl ether (2 mL) followed by additional N,Ndimethylformamide (1 mL) was added to the mixture. The mixture began to precipitate and the forming solids formed needle shaped crystals. The mixture was cooled to 20 °Cand stirred for 48 hours. Crystalline solid state Form A of the methanesulfonate salt of AMG 900 was isolated (0.56 grams).NMR data for AMG 900 methanesulfonate salt crystalline Form A: ‘H NMR (400 MHz, DMSO-d6) ö ppm 8.85 (m, 1H), 8.51 (m, 1H), 8.41 (m, 2H), 8.30 (dd,1H), 8.23 (m, 2H), 7.74 (d, 2H), 7.62 (d, 1H), 7.47 (s, 1H), 7.36 (m, 4H), 2.35 (d, 3H), 2.32 (s,3H)

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 29; 30

10
[ 945595-80-2 ]
[ 75-75-2 ]
[ 1787234-16-5 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile at 20℃;	4 Preparation of Bismesylate (Dimethanesulfonate Salt Crystalline Form A of AMG 900 Free base AMG 900 crystalline Form A (26 mg) was dissolved at about 0.6mg/mL in MeCN at 5 5°C, the mixture to which about 4 uL (1 eq) of methanesulfonic acidwas added. The mixture was stirred overnight at RT, then allowed to evaporate at RT, atwhich point crystalline solid state bismesylate salt Form A of AMG 900 formed.NMR Data for the AMG 900 Bismesylate (Dimethatesulfonate) Salt CrystallineForm A: ‘H NMR (400 MHz, DMSO-d6) ö ppm 2.31 - 2.37 (m, 3 H) 3.72 (br. s., 6 H)3.94 (br. s., 2 H) 7.32 - 7.43 (m, 2 H) 7.71 (d, J8.80 Hz, 1 H) 8.24 - 8.33 (m, 1 H) 8.40 -8.44 (m, 1 H)

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 31

11
[ 945595-80-2 ]
[ 98-11-3 ]
[ 1787233-80-0 ]

Yield	Reaction Conditions	Operation in experiment
	In tert-butyl methyl ether; N,N-dimethyl-formamide at 70℃;	16 Preparation of Besylate (Benzenesulfonate Salt Crystalline Form A of AMG 900 To a slurry of AMG 900 (0.5 grams) in N,N-dimethylformamide (1.5 mL, 0.99 mmol) was added benzenesulfonic acid (0.16 grams, 0.99 mmol) to give a homogeneous solution. Tert-butyl methyl ether (1.5 mL) was added to the mixture and it was heated to70 °C. More tert-butyl methyl ether (4.5 mL) was added to the heated mixture to give a slurry. The slurry was cooled to 20 °C, then filtered and the fi9lter cake was washed with tert-butyl methyl ether. The resulting solids were dried under a stream of nitrogen gas overnight to give AMG 900 besylate (benzenesulfonate) salt crystalline Form A. NMR Data for the AMG 900 Besylate (Benzenesulfonate) Salt Crystalline Form A:‘H NMR (400 MHz, DMSO-d6) ö ppm 8.85 (m, 1H), 8.53 (m, 1H), 8.41 (m, 2H) 8.41 (m, 2H), 8.30 (dd, 1H), 8.25 (m, 2H), 7.72 (m, 2H), 7.63 (d, 1H), 7.60 (m, 2H), 7.49 (m, 1H),7.38 (m 4H), 7.31 (m, 4H), 2.35 (s, 3H).Melting Point for the Besylate Salt (Form A): Undefined

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 54; 55

12
[ 945595-80-2 ]
[ 64-19-7 ]
[ 1787234-14-3 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol at 20 - 80℃;	18 Preparation of Acetate Salt Crystalline Form A of AMG 900 AMG 900 free base crystalline Form A (0.66 grams) was added to acetic acid(1.7 mL) and the mixture was heated to about 80 °C to give a homogeneous solution. The solution was cooled to 20 °C to give a slurry, to which 2-propanol (1.5 mL) was added to give a thick slurry. The slurry was heated to about 80 °C and the remaining 2-propanol(3.4 mL) was added over about 1 hour. The mixture was cooled to about 20 °C andallowed to stir overnight. The product was isolated by filtration and the filter cake was washed with 2-propanol then dried under nitrogen gas to afford AMG 900 acetate salt crystalline Form A.NMR Data for crystalline AMG 900 Acetate Salt Crystalline Form A: ‘H NMR (400MHz, DMSO-d6) ö ppm 11.97 (bs, 1H), 9.36 (bs, 1H), 8.66 (d, 1H), 8.39 (m, 3H), 8.23(dd, 1H), 8.04 (m, 2H), 7.94 (d, 2H), 7.51 (s, 1H), 7.28 (m, 3H), 7.19 (d, 2H), 6.75 (bs,2H), 2.33 (s, 3H), 1.91 (s, 3H).Melting Point for the Acetate Salt (Form A): Undefined

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 57; 58

13
[ 945595-80-2 ]
[ 110-17-8 ]
[ 1787233-84-4 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate at 50℃; for 24h; Sonication;	24 Preparation of Fumarate Salt Crystalline Form A of AMG 900 Preparation of Fumarate Salt Crystalline Form A of AMG 900To a mixture of 4.8 mg ffimaric acid and 10.00 mg of AMG 900 free base crystalline Form A was added lmL EtOAc, and the resulting mixture was dispersed by a sonic bath to form a slurry. The slurry was then stirred at 50°C for about 24hr. The titledproduct solids were isolated by filtering the slurry and drying the filtered solids.NMR Data for AMG 900 Fumarate Salt crystalline Form A‘H NMR (400 MHz, DMSO-d6) ö ppm 2.35 (d, J=0.88 Hz, 3 H) 6.63 (s, 1 H), 6.72 (s, 2H) 7.17-7.23 (m(para), 2 H) 7.27-7.35 (m, 3 H) 7.52 (d,J=0.98 Hz, 1 H) 7.92-7.99(m(para), J=8.90 Hz, 2 H) 8.05 (td, J=7.63, 1.27 Hz, 2 H) 8.24 (dd, J4.79, 2.05 Hz, 1 H)8.34-8.46 (m, 3 H) 8.65-8.70 (m, 1 H) 9.35 (s, 1 H) 13.10 (br. s., 1 H)Melting Point for AMG 900 Fumarate Salt crystalline Form A: Onset about 211-213 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 66

14
[ 945595-80-2 ]
[ 110-16-7 ]
[ 1787233-85-5 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate for 1h; Sonication;	25 Preparation of Maleate Salt Crystalline Form A of AMG 900 To 6.68 mg of maleic acid (EM Science) and 10.00 mg of AMG 900 free base crystalline Form A was added lmL EtOAc. The resulting mixture was dispersed by sonic bath for about 1 hr, resulting in a slurried material. The slurry was filtered and the solidswere air dried to afford the titled product as the maleate salt partially crystalline Form A material. The maleate salt did not produce a completely crystalline material under the conditions employed in the present invention.NMR Data for the AMG 900 Maleate Salt partially crystalline Form A‘H NMR (400 MHz, DMSO-d6) ö ppm 2.35 (d, J=0.68 Hz, 3 H) 6.23 (s, 1 H) 6.77 (br. s.,1 H) 7.20-7.25 (m, 1 H) 7.29-7.36 (m, 2 H) 7.54 (d,J=1.17 Hz, 1 H) 7.90 (d,J=8.80 Hz, 1H) 8.05-8.13 (m, 1 H) 8.25 (dd,J=4.79, 1.96 Hz, 1 H) 8.35-8.47 (m, 2 H) 8.70 (d,J7.24Hz, 1 H)Melting Point for the Maleate Salt (partial crystal Form A): Undefined

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 68

15
[ 945595-80-2 ]
[ 57-13-6 ]
[ 1787234-15-4 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate at 50℃; for 25h; Sonication;	26 Preparation of Mono-Urea Salt Crystalline Form A of AMG 900 To a mixture of 2.31 mg of urea (Fluka) and 10.00mg of AMG 900 free base crystalline Form A was added lmL EtOAc. The resulting mixture was sonicated for about 1 hr to form a slurry. The slurry was then stirred at 50°C for about 24hr, then filtered toafford the titled product material.NMR Data for the AMG 900 Monourea Salt Crystalline Form A: ‘H NMR (400 MHz,DMSO-d6) ö ppm 2.35 (d, J=0.78 Hz, 3 H) 7.16-7.23 (m, 2 H) 7.26-7.35 (m, 3 H) 7.52(d,J1.08 Hz, 1 H) 7.91-7.99 (m, 2 H) 8.05 (quind,J=7.35, 1.42 Hz, 2 H) 8.24 (dd,J4.79, 2.05 Hz, 1 H) 8.35 (s, 1 H) 8.39 (dd,J=7.53, 1.96 Hz, 1 H) 8.41-8.46 (m, 1 H)8.61-8.74 (m, 1 H) 9.35 (s, 1 H)Melting Point for the AMG 900 Monourea Salt crystalline Form A: Onset about 204 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 69

16
[ 945595-80-2 ]
[ 57-13-6 ]
[ 1787234-15-4 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate at 50℃; for 24h;	27 Preparation of DiUrea Salt Crystalline Form A of AMG 900 To a mixture of 26.4 mg urea (Fluka) and 100.00mg AMG 900 free basecrystalline Form A was added 1 OmL EtOAc. The resulting mixture was sonicated for about 2 minutes, upon which a slurry formed. The slurry was stirred at 50°C for about 24hr, and filtered to afford the titled compound.NMR Data for AMG 900 Diurea Salt Crystalline Form A: ‘H NMR (400 MHz, DMSOd 6) ö ppm 2.35 (d,J=0.78 Hz, 3 H) 5.38 (br. 5. 8 H) 6.72 (s, 2 H) 7.17-7.22 (m(para), 2H) 7.27-7.35 (m, 3 H) 7.52 (d, J=1.17 Hz, 1 H) 7.93-7.98 (m(para), 2 H) 8.01-8.10 (m, 2H) 8.24 (dd, J=4.79, 1.96 Hz, 1 H) 8.34-8.46 (m, 3 H) 8.65-8.69 (m, 1 H) 9.35 (s, 1 H)Melting Point for the AMG 900 Diurea Salt crystalline Form A: Onset about 214-215 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1 Location in patent: Page/Page column 70; 71

17
[ 149549-11-1 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: trichlorophosphate / acetonitrile / 75 °C 1.2: 20 - 30 °C 2.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 2.2: 80 °C
	Multi-step reaction with 2 steps 1: trichlorophosphate / 18 h / Reflux; Inert atmosphere 2: iso-butanol / 6 h / 100 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1
[2]Geuns-Meyer, Stephanie; Cee, Victor J.; Deak, Holly L.; Du, Bingfan; Hodous, Brian L.; Nguyen, Hanh Nho; Olivieri, Philip R.; Schenkel, Laurie B.; Vaida, Karina R.; Andrews, Paul; Bak, Annette; Be, Xuhai; Beltran, Pedro J.; Bush, Tammy L.; Chaves, Mary K.; Chung, Grace; Dai, Yang; Eden, Patrick; Hanestad, Kelly; Huang, Liyue; Lin, Min-Hwa Jasmine; Tang, Jin; Ziegler, Beth; Radinsky, Robert; Kendall, Richard; Patel, Vinod F.; Payton, Marc [Journal of Medicinal Chemistry, 2015, vol. 58, # 13, p. 5189 - 5207]

18
[ 85-44-9 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: isopropylmagnesium chloride; 2,2,6,6-tetramethylpiperidin-4-yl heptanoate / tetrahydrofuran / 23 h / 66 °C 1.2: -20 - 20 °C 2.1: hydrazine / water; ethanol / 18 h / 80 °C 3.1: trichlorophosphate / acetonitrile / 75 °C 3.2: 20 - 30 °C 4.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 4.2: 80 °C
	Multi-step reaction with 5 steps 1.1: toluene-4-sulfonic acid / toluene / 4 h / Reflux; Dean-Stark 2.1: n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 2.2: 1 h / -78 - -30 °C / Inert atmosphere 3.1: hydrazine / ethanol / Reflux; Inert atmosphere 4.1: trichlorophosphate / acetonitrile / 75 °C 4.2: 20 - 30 °C 5.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 5.2: 80 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1
[2]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1

19
[ 4770-30-3 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 1.2: 1 h / -78 - -30 °C / Inert atmosphere 2.1: hydrazine / ethanol / Reflux; Inert atmosphere 3.1: trichlorophosphate / acetonitrile / 75 °C 3.2: 20 - 30 °C 4.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 4.2: 80 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1

20
[ 1372642-00-6 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: hydrazine / ethanol / Reflux; Inert atmosphere 2.1: trichlorophosphate / acetonitrile / 75 °C 2.2: 20 - 30 °C 3.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 3.2: 80 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1

21
[ 55676-21-6 ]
AMG 900 [ No CAS ]

Reference： [1]Patent: WO2015/84649,2015,A1

22
[ 616-44-4 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: isopropylmagnesium chloride; 2,2,6,6-tetramethylpiperidin-4-yl heptanoate / tetrahydrofuran / 23 h / 66 °C 1.2: -20 - 20 °C 2.1: hydrazine / water; ethanol / 18 h / 80 °C 3.1: trichlorophosphate / acetonitrile / 75 °C 3.2: 20 - 30 °C 4.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 4.2: 80 °C
	Multi-step reaction with 3 steps 1: hydrazine / ethanol / Reflux; Inert atmosphere 2: trichlorophosphate / 18 h / Reflux; Inert atmosphere 3: iso-butanol / 6 h / 100 °C / Inert atmosphere

23
[ 875844-90-9 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: hydrazine / water; ethanol / 18 h / 80 °C 2.1: trichlorophosphate / acetonitrile / 75 °C 2.2: 20 - 30 °C 3.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 3.2: 80 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1

24
[ 870221-49-1 ]
AMG 900 [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: caesium carbonate / dimethyl sulfoxide / 0.08 h / 100 °C / Sealed tube 1.2: 130 °C 2.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 2.2: 80 °C
	Multi-step reaction with 2 steps 1: caesium carbonate / dimethyl sulfoxide / 150 °C / Inert atmosphere; Microwave irradiation 2: iso-butanol / 6 h / 100 °C / Inert atmosphere

25
[ 123-30-8 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: caesium carbonate / dimethyl sulfoxide / 0.08 h / 100 °C / Sealed tube 1.2: 130 °C 2.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 2.2: 80 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1

26
[ 4752-10-7 ]
[ 945595-80-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate / 1,4-dioxane; water / 1.08 h / 20 - 110 °C / Sealed tube; Inert atmosphere 2.1: dimethyl sulfoxide / 2 h / 80 °C / Inert atmosphere 2.2: 80 °C

Reference： [1]Current Patent Assignee: AMGEN INC - WO2015/84649, 2015, A1

27
[ 162607-15-0 ]
AMG 900 [ No CAS ]

Reference： [1]Patent: WO2015/84649,2015,A1

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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.
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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.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
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.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
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.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
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.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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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
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
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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

[ CAS No. 945595-80-2 ] {[proInfo.proName]}

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[ 945595-80-2 ] Synthesis Path-Downstream 1~27

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