[ CAS No. 23652-67-7 ] {[proInfo.proName]}

Name: 23652-67-7|(E)-Ethyl 3-acetamidobut-2-enoate|95%
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Quality Control of [ 23652-67-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 23652-67-7 ]

CAS No. :	23652-67-7	MDL No. :	MFCD02974463
Formula :	C₈H₁₃NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNBWGWPKGHGLOY-AATRIKPKSA-N
M.W :	171.19	Pubchem ID :	5893756
Synonyms :

Calculated chemistry of [ 23652-67-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.38
TPSA :	55.4 Å²

Pharmacokinetics

GI absorption :	High
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	13.8 mg/ml ; 0.0805 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.55 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	10.3 mg/ml ; 0.0601 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Safety of [ 23652-67-7 ]

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

Application In Synthesis of [ 23652-67-7 ]

* 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.

Upstream synthesis route of [ 23652-67-7 ]
Downstream synthetic route of [ 23652-67-7 ]

[ 23652-67-7 ] Synthesis Path-Upstream 1~10

1
[ 60-35-5 ]
[ 34450-61-8 ]
[ 23652-67-7 ]

Reference： [1] Organic Letters, 2003, vol. 5, # 20, p. 3667 - 3669

2
[ 108-24-7 ]
[ 626-34-6 ]
[ 23652-67-7 ]

Yield	Reaction Conditions	Operation in experiment
66%	at 90℃; for 0.0166667 h; Sealed tube; Microwave irradiation; Green chemistry	To a 10 mL Pyrex pressure vial for closed vessel formicrowave heating reaction, was added 0.5 mmol of theenaminone 6a and 0.1 mL of acetic anhydride. The mixturewas subjected to heating in a CEM Discover SP reactorat 90 °C and 200 W for 1 minute, with IR temperaturecontrol and medium stirring speed using cylindrical stirbars (10 × 3 mm), default ramp time of 10 min. After thistime, the mixture was cooled to room temperature and then4 mL of distilled water was added. After cooling in therefrigerator the solid product was filtered and washed withcold water, resulting in 56.6 mg of white crystals of 9, 66percentyield; m.p. 61.8-62.2 °C (Lit31 63-65 °C); IR (KBr) n / cm-13224, 3074, 2978, 2929, 1712, 1639, 1500, 1475, 1440,1385, 1274, 1288, 1176, 1064, 1029, 983, 839, 783, 663,605; 1H NMR (500 MHz, CDCl3) d 4.87 (d, J 1.0 Hz, NH),4.14 (q, 2H, J 7.0 Hz, CH2), 2.36 (d, 3H, J 1.0 Hz, CH3),2.12 (s, 3H, CH3), 1.26 (t, J 7.0 Hz, 3H, CH3); 13C NMR(125 MHz, CDCl3) d 14.2, 21.8, 25.2, 59.8, 96.4, 155.0,168.9, 169.2.

Reference： [1] Journal of the Brazilian Chemical Society, 2017, vol. 28, # 6, p. 1137 - 1144

3
[ 108-24-7 ]
[ 626-34-6 ]
[ 23652-67-7 ]
[ 23652-67-7 ]

Reference： [1] Journal of Organic Chemistry, 1999, vol. 64, # 18, p. 6907 - 6910
[2] Journal of the American Chemical Society, 2002, vol. 124, # 49, p. 14552 - 14553
[3] Organic letters, 2002, vol. 4, # 14, p. 2429 - 2431
[4] Journal of the American Chemical Society, 2010, vol. 132, # 28, p. 9585 - 9587
[5] Organic Letters, 2011, vol. 13, # 7, p. 1754 - 1757

4
[ 108-24-7 ]
[ 626-34-6 ]
[ 23652-67-7 ]

Reference： [1] European Journal of Organic Chemistry, 2008, # 19, p. 3352 - 3362
[2] Organic Process Research and Development, 2007, vol. 11, # 3, p. 568 - 577

5
[ 141-97-9 ]
[ 23652-67-7 ]

Reference： [1] Organic Letters, 2011, vol. 13, # 7, p. 1754 - 1757
[2] Organic Process Research and Development, 2007, vol. 11, # 3, p. 568 - 577

6
[ 626-34-6 ]
[ 75-36-5 ]
[ 23652-67-7 ]
[ 23652-67-7 ]
[ 78120-37-3 ]

Reference： [1] Bulletin des Societes Chimiques Belges, 1981, vol. 90, # 1, p. 75 - 82

7
[ 29214-65-1 ]
[ 75-36-5 ]
[ 23652-67-7 ]

Reference： [1] Journal of Organic Chemistry USSR (English Translation), 1977, vol. 13, p. 1069 - 1074[2] Zhurnal Organicheskoi Khimii, 1977, vol. 13, p. 1161 - 1168

8
[ 60-35-5 ]
[ 141-97-9 ]
[ 23652-67-7 ]

Reference： [1] Journal of Organic Chemistry, 1941, vol. 6, p. 70,74

9
[ 626-34-6 ]
[ 75-36-5 ]
[ 23652-67-7 ]
[ 78120-37-3 ]

Reference： [1] Helvetica Chimica Acta, 1950, vol. 33, p. 1787,1795

10
[ 110-86-1 ]
[ 60-29-7 ]
[ 626-34-6 ]
[ 75-36-5 ]
[ 23652-67-7 ]
[ 23652-67-7 ]
[ 78120-37-3 ]

Reference： [1] Helvetica Chimica Acta, 1950, vol. 33, p. 1787,1795

[ 23652-67-7 ] Synthesis Path-Downstream 1~29

1
[ 110-86-1 ]
[ 60-29-7 ]
[ 626-34-6 ]
[ 75-36-5 ]
[ 23652-67-7 ]
[ 23652-67-7 ]
[ 78120-37-3 ]

Reference： [1]Helvetica Chimica Acta,1950,vol. 33,p. 1787,1795

2
[ 60-35-5 ]
[ 141-97-9 ]
[ 23652-67-7 ]

Yield	Reaction Conditions	Operation in experiment
58%	With diphenylammonium trifluoromethanesulfonate; In toluene; for 6.0h;Reflux; Green chemistry;	General procedure: A mixture of amides (amines) (0.6 mmol), 1,3-dicarbonylcompounds (0.5 mmol), and DPAT (0.05 mmol) was stirred in refluxing toluene for 6 h. After completion of the reaction(Reaction progress was monitored by TLC), the mixture was washed with water (3 × 10 mL). The organic layer was dried over anhydrous Na2SO4, filtered and evaporated. Purification by column chromatography on silica gave the product 3, 4, 5.

Reference： [1]Chemical Papers,2019,vol. 73,p. 2857 - 2868
[2]Journal of Organic Chemistry,1941,vol. 6,p. 70,74
[3]Organic and Biomolecular Chemistry,2019,vol. 17,p. 8977 - 8981

3
[ 626-34-6 ]
[ 75-36-5 ]
[ 23652-67-7 ]
[ 78120-37-3 ]

Reference： [1]Helvetica Chimica Acta,1950,vol. 33,p. 1787,1795

4
[ 29214-65-1 ]
[ 75-36-5 ]
[ 23652-67-7 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1977,vol. 13,p. 1069 - 1074
Zhurnal Organicheskoi Khimii,1977,vol. 13,p. 1161 - 1168

5
[ 19172-47-5 ]
[ 23652-67-7 ]
[ 70757-26-5 ]
[ 137171-51-8 ]

Reference： [1]Bulletin des Societes Chimiques Belges,1981,vol. 90,p. 75 - 82

6
[ 19172-47-5 ]
[ 23652-67-7 ]
[ 78120-43-1 ]

Reference： [1]Bulletin des Societes Chimiques Belges,1981,vol. 90,p. 75 - 82

7
[ 23652-67-7 ]
[ 51806-02-1 ]

Reference： [1]Liebigs Annalen der Chemie,1980,p. 798 - 813

8
[ 626-34-6 ]
[ 75-36-5 ]
[ 23652-67-7 ]
[ 23652-67-7 ]
[ 78120-37-3 ]

Reference： [1]Bulletin des Societes Chimiques Belges,1981,vol. 90,p. 75 - 82

9
[ 23652-67-7 ]
[ 247201-00-9 ]
ethyl (R)-3-acetamidobutanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;[Rh(CLPL-S)(COD)]BF4; In methanol; at 45℃; under 15001.5 Torr; for 17.0h;Product distribution / selectivity;	Examples 49 to 62; Preparation of 8-Acetamidoalanine Esters Using Rhodium Metal Complex Catalyst Each substrate for reduction (1.0 mmol) and each metal complex (0.005 mmol) were weighed in a Pyrex (registered trade name) test tube for autoclaving, the tube was set in a 50-mL autoclave together with a stirrer in the tube, and the atmosphere in the autoclave was substituted with nitrogen. The reaction mixture was added with 2 mL of methanol, the atmosphere in the autoclave was sufficiently substituted with hydrogen, and then pressurized with 2 MPa of hydrogen, and the reaction was allowed at 45 C. for 17 hours. After the reaction, the reaction mixture was added with 0.02 g of activated carbon, and stirred for 30 minutes, and after the activated carbon was removed, the reaction mixture was concentrated in an evaporator to quantitatively obtain each beta-acetamidoalanine ester.The resulting 8-acetamidoalanine ester in an amount of 2 mg was dissolved in 1 mL of methanol, and analyzed by GC or HPLC under the following conditions.3-Acetylaminobutanoic acid ethyl ester (R=Me, R'=Et)Analysis conditions: column produced by SPELCO, beta-DEX 325, column temperature: 140 C., injection temperature: 220 C., detector temperature: 300 C., mobile phase:50 kPa of helium, split ratio: 50:1, FID detector, injection: 5 muL, R.T.: S-isomer=25.5 min., R-isomer=26.4 min.1H NMR (300 MHz, CDCl3): delta 6.15 (brs, 1H), 4.39-4.31 (m, 1H), 4.21 (q, 7.2 Hz, 2H), 2.52 (dd, 2.8, 5.3 Hz, 2H), 1.96 (s, 3H), 1.27 (t, J=7.2 Hz, 3H), 1.23 (d, J=6.6 Hz, 3H) 3-Acetylaminopentanoic acid methyl ester (R=Et, R'=Me)Analysis conditions: column produced by SPELCO, beta-DEX 325, column temperature: 120 C., injection temperature: 220 C., detector temperature: 300 C., mobile phase:50 kPa of helium, split ratio: 50:1, FID detector, injection: 5 muL, R.T.: S-isomer=54.4 min., R-isomer=56.0 min.1H NMR (300 MHz, CDCl3): delta 6.09 (brs, 1H), 4.19-4.12 (m, 1H), 3.69 (s, 3H), 2.54 (dd, J=3.8, 5.0 Hz, 2H), 1.99 (s, 3H), 1.62-1.51 (m, 2H), 0.92 (t, J=7.5 Hz, 3H)3-Acetylaminohexanoic acid ethyl ester (R=n-Pr, R'=Et)Analysis conditions: Chiralcel OC produced by Daicel Chemical Industries, Ltd., n-hexane/2-propanol=9/1, 0.5 mL/min., 210 nm, 30 C., R.T.: S-isomer=25.4 min., R-isomer=30.0 min.1H NMR (300 MHz, CDCl3): delta 6.09 (d, J=7.8 Hz, 1H), 4.30-4.19 (m, 1H), 4.15 (q, J=7.2 Hz, 2H), 2.52 (ddd, J=5.1, 15.8, 23.5 Hz, 2H), 1.97 (s, 3H), 1.61-1.29 (m, 4H), 1.25 (t, J=6.8 Hz, 3H), 0.91 (t, J=7.4 Hz, 3H)3-Acetylamino-3-phenylpropanoic acid ethyl ester (R=Ph, R'=Et)Analysis conditions: Chiralcel OD by Daicel Chemical Industries, Ltd., n-hexane/2-propanol=95/5, 1.0 mL/min., 220 nm, 40 C., R.T.: R-isomer=22.5 min., S-isomer=26.0 min.1H NMR (300 MHz, CDCl3): delta 7.36-7.23 (m, 5H), 6.62 (d, J=7.8 Hz, 1H), 5.46-5.40 (m, 1H), 4.06 (q, J=7.8 Hz, 2H), 2.96-2.78 (m, 2H), 2.03 (s, 3H), 1.16 (t, J=7.2 Hz, 3H)
	With hydrogen;[Rh(CLPDO-S)(COD)]BF4; In methanol; at 45℃; under 15001.5 Torr; for 17.0h;Product distribution / selectivity;	Examples 49 to 62; Preparation of 8-Acetamidoalanine Esters Using Rhodium Metal Complex Catalyst Each substrate for reduction (1.0 mmol) and each metal complex (0.005 mmol) were weighed in a Pyrex (registered trade name) test tube for autoclaving, the tube was set in a 50-mL autoclave together with a stirrer in the tube, and the atmosphere in the autoclave was substituted with nitrogen. The reaction mixture was added with 2 mL of methanol, the atmosphere in the autoclave was sufficiently substituted with hydrogen, and then pressurized with 2 MPa of hydrogen, and the reaction was allowed at 45 C. for 17 hours. After the reaction, the reaction mixture was added with 0.02 g of activated carbon, and stirred for 30 minutes, and after the activated carbon was removed, the reaction mixture was concentrated in an evaporator to quantitatively obtain each beta-acetamidoalanine ester.The resulting 8-acetamidoalanine ester in an amount of 2 mg was dissolved in 1 mL of methanol, and analyzed by GC or HPLC under the following conditions.3-Acetylaminobutanoic acid ethyl ester (R=Me, R'=Et)Analysis conditions: column produced by SPELCO, beta-DEX 325, column temperature: 140 C., injection temperature: 220 C., detector temperature: 300 C., mobile phase:50 kPa of helium, split ratio: 50:1, FID detector, injection: 5 muL, R.T.: S-isomer=25.5 min., R-isomer=26.4 min.1H NMR (300 MHz, CDCl3): delta 6.15 (brs, 1H), 4.39-4.31 (m, 1H), 4.21 (q, 7.2 Hz, 2H), 2.52 (dd, 2.8, 5.3 Hz, 2H), 1.96 (s, 3H), 1.27 (t, J=7.2 Hz, 3H), 1.23 (d, J=6.6 Hz, 3H) 3-Acetylaminopentanoic acid methyl ester (R=Et, R'=Me)Analysis conditions: column produced by SPELCO, beta-DEX 325, column temperature: 120 C., injection temperature: 220 C., detector temperature: 300 C., mobile phase:50 kPa of helium, split ratio: 50:1, FID detector, injection: 5 muL, R.T.: S-isomer=54.4 min., R-isomer=56.0 min.1H NMR (300 MHz, CDCl3): delta 6.09 (brs, 1H), 4.19-4.12 (m, 1H), 3.69 (s, 3H), 2.54 (dd, J=3.8, 5.0 Hz, 2H), 1.99 (s, 3H), 1.62-1.51 (m, 2H), 0.92 (t, J=7.5 Hz, 3H)3-Acetylaminohexanoic acid ethyl ester (R=n-Pr, R'=Et)Analysis conditions: Chiralcel OC produced by Daicel Chemical Industries, Ltd., n-hexane/2-propanol=9/1, 0.5 mL/min., 210 nm, 30 C., R.T.: S-isomer=25.4 min., R-isomer=30.0 min.1H NMR (300 MHz, CDCl3): delta 6.09 (d, J=7.8 Hz, 1H), 4.30-4.19 (m, 1H), 4.15 (q, J=7.2 Hz, 2H), 2.52 (ddd, J=5.1, 15.8, 23.5 Hz, 2H), 1.97 (s, 3H), 1.61-1.29 (m, 4H), 1.25 (t, J=6.8 Hz, 3H), 0.91 (t, J=7.4 Hz, 3H)3-Acetylamino-3-phenylpropanoic acid ethyl ester (R=Ph, R'=Et)Analysis conditions: Chiralcel OD by Daicel Chemical Industries, Ltd., n-hexane/2-propanol=95/5, 1.0 mL/min., 220 nm, 40 C., R.T.: R-isomer=22.5 min., S-isomer=26.0 min.1H NMR (300 MHz, CDCl3): delta 7.36-7.23 (m, 5H), 6.62 (d, J=7.8 Hz, 1H), 5.46-5.40 (m, 1H), 4.06 (q, J=7.8 Hz, 2H), 2.96-2.78 (m, 2H), 2.03 (s, 3H), 1.16 (t, J=7.2 Hz, 3H)
	With hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C30H38OP2; In ethanol; 2,2,2-trifluoroethanol; at 25℃; under 760.051 Torr; for 2.0h;Product distribution / selectivity;	All operations are performed under argon and with degassed solvents. The hydro- genations are carried out in glass vials (low hydrogen pressure) or in steel autoclaves (high hydrogen pressure). Agitation is effected either by a magnetic stirrer or by <n="55"/>shaking the reactor. The catalysts are prepared 'in situ' by mixing 1 mol-equivalent of a metal of a metal precursor (see table 2) with 1.1 mol-equivalents of ligand in the solvent given in table 2. The substrate is dissolved in the solvent given in table 2 and added to the catalyst as a solution. Subsequently, the inert gas is exchanged for hydrogen and the hydrogenation is started by starting agitation.

	With hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C30H34OP2S; In ethanol; 2,2,2-trifluoroethanol; at 25℃; under 760.051 Torr; for 2.0h;Product distribution / selectivity;	All operations are performed under argon and with degassed solvents. The hydro- genations are carried out in glass vials (low hydrogen pressure) or in steel autoclaves (high hydrogen pressure). Agitation is effected either by a magnetic stirrer or by <n="55"/>shaking the reactor. The catalysts are prepared 'in situ' by mixing 1 mol-equivalent of a metal of a metal precursor (see table 2) with 1.1 mol-equivalents of ligand in the solvent given in table 2. The substrate is dissolved in the solvent given in table 2 and added to the catalyst as a solution. Subsequently, the inert gas is exchanged for hydrogen and the hydrogenation is started by starting agitation.
	With 2,2,2-trifluoroethanol; hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C62H78FeP4; In ethanol; at 25℃; under 750.075 Torr; for 1.0h;Product distribution / selectivity;	The method of carrying out the hydrogenations and the determination of the optical yields ee is described in general terms by W. Weissensteiner et al in Organometallics 21 (2002), pages 1766-1774. The catalysts are in each case prepared in situ in the solvent by mixing of the ligand and metal complex as catalyst precursor (unless indicated otherwise = [Rh(norbornadiene)2]BF4). Unless indicated otherwise, the substrate concentration is 0.25 mol/l. The determination of conversion and ee of MAA is carried out by means of gas chromatography using a chiral column (Chirasil-L-val).The hydrogenations of EAC are carried out in ethanol in the presence of 5% (v/v) of CF3CH2OH. The determination of the ee is carried out by means of gas chromatography using a chiral column [Lipodex E (30m); 1300C isothermal; 190 KPa H2]. In the hydrogenation of EOV, [Rul2(p-cumene)]2 is used as metal complex and catalyst precursor. The determination of the ee is carried out after reaction with trifluoroacetic anhydride by means of gas chromatography using a chiral column [Lipodex E (30m)].In the hydrogenation of MEA, [Ir(COD)CI]2 is used as metal complex and catalyst precursor. The hydrogenation is carried out in bulk using 105 g of MEA (without solvent) in the presence of 70 mg of tetrabutylammonium iodide and 10 ml of acetic acid.
	With 2,2,2-trifluoroethanol; hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C70H70FeP4; In ethanol; at 25℃; under 750.075 Torr; for 19.0h;Product distribution / selectivity;	The method of carrying out the hydrogenations and the determination of the optical yields ee is described in general terms by W. Weissensteiner et al in Organometallics 21 (2002), pages 1766-1774. The catalysts are in each case prepared in situ in the solvent by mixing of the ligand and metal complex as catalyst precursor (unless indicated otherwise = [Rh(norbornadiene)2]BF4). Unless indicated otherwise, the substrate concentration is 0.25 mol/l. The determination of conversion and ee of MAA is carried out by means of gas chromatography using a chiral column (Chirasil-L-val).The hydrogenations of EAC are carried out in ethanol in the presence of 5% (v/v) of CF3CH2OH. The determination of the ee is carried out by means of gas chromatography using a chiral column [Lipodex E (30m); 1300C isothermal; 190 KPa H2]. In the hydrogenation of EOV, [Rul2(p-cumene)]2 is used as metal complex and catalyst precursor. The determination of the ee is carried out after reaction with trifluoroacetic anhydride by means of gas chromatography using a chiral column [Lipodex E (30m)].In the hydrogenation of MEA, [Ir(COD)CI]2 is used as metal complex and catalyst precursor. The hydrogenation is carried out in bulk using 105 g of MEA (without solvent) in the presence of 70 mg of tetrabutylammonium iodide and 10 ml of acetic acid.
	With 2,2,2-trifluoroethanol; hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C66H94FeO4P4; In ethanol; at 25℃; under 750.075 Torr; for 19.0h;Product distribution / selectivity;	The method of carrying out the hydrogenations and the determination of the optical yields ee is described in general terms by W. Weissensteiner et al in Organometallics 21 (2002), pages 1766-1774. The catalysts are in each case prepared in situ in the solvent by mixing of the ligand and metal complex as catalyst precursor (unless indicated otherwise = [Rh(norbornadiene)2]BF4). Unless indicated otherwise, the substrate concentration is 0.25 mol/l. The determination of conversion and ee of MAA is carried out by means of gas chromatography using a chiral column (Chirasil-L-val).The hydrogenations of EAC are carried out in ethanol in the presence of 5% (v/v) of CF3CH2OH. The determination of the ee is carried out by means of gas chromatography using a chiral column [Lipodex E (30m); 1300C isothermal; 190 KPa H2]. In the hydrogenation of EOV, [Rul2(p-cumene)]2 is used as metal complex and catalyst precursor. The determination of the ee is carried out after reaction with trifluoroacetic anhydride by means of gas chromatography using a chiral column [Lipodex E (30m)].In the hydrogenation of MEA, [Ir(COD)CI]2 is used as metal complex and catalyst precursor. The hydrogenation is carried out in bulk using 105 g of MEA (without solvent) in the presence of 70 mg of tetrabutylammonium iodide and 10 ml of acetic acid.

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 6907 - 6910
[2]European Journal of Organic Chemistry,2002,p. 2535 - 2546
[3]Journal of Organic Chemistry,2003,vol. 68,p. 2490 - 2493
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[5]Organic Letters,2004,vol. 6,p. 1433 - 1436
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[8]European Journal of Organic Chemistry,2005,p. 646 - 649
[9]Tetrahedron Letters,2006,vol. 47,p. 1567 - 1569
[10]Organic Letters,2003,vol. 5,p. 475 - 478
[11]Journal of the American Chemical Society,2002,vol. 124,p. 14552 - 14553
[12]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1087 - 1089
[13]Organic letters,2002,vol. 4,p. 2429 - 2431
[14]Advanced Synthesis and Catalysis,2004,vol. 346,p. 33 - 36
[15]Patent: US2008/242534,2008,A1 .Location in patent: Page/Page column 17-18
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[18]European Journal of Organic Chemistry,2008,p. 3352 - 3362
[19]Patent: WO2009/65784,2009,A1 .Location in patent: Page/Page column 53-57
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10
[ 108-24-7 ]
[ 626-34-6 ]
[ 23652-67-7 ]
[ 23652-67-7 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 6907 - 6910
[2]Journal of the American Chemical Society,2002,vol. 124,p. 14552 - 14553
[3]Organic letters,2002,vol. 4,p. 2429 - 2431
[4]Journal of the American Chemical Society,2010,vol. 132,p. 9585 - 9587
[5]Organic Letters,2011,vol. 13,p. 1754 - 1757

11
[ 64-17-5 ]
[ 23652-67-7 ]
platinum [ No CAS ]
[ 43135-00-8 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1927,vol. 453,p. 204

13
[ 23652-67-7 ]
ethyl (R)-3-acetamidobutanoate [ No CAS ]

Reference： [1]Organic Letters,2011,vol. 13,p. 1754 - 1757
[2]Advanced Synthesis and Catalysis,2005,vol. 347,p. 563 - 570
[3]Organic Letters,2002,vol. 4,p. 4159 - 4161
[4]Patent: WO2006/117369,2006,A1 .Location in patent: Page/Page column 42-44
[5]Patent: WO2006/117369,2006,A1 .Location in patent: Page/Page column 42-44
[6]Tetrahedron Asymmetry,2010,vol. 21,p. 420 - 424

14
[ 60-35-5 ]
[ 34450-61-8 ]
[ 23652-67-7 ]

Reference： [1]Organic Letters,2003,vol. 5,p. 3667 - 3669

15
[ 23652-67-7 ]
[ 43135-00-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2003,vol. 1,p. 1087 - 1089
[2]Angewandte Chemie - International Edition,2010,vol. 49,p. 6873 - 6876
[3]Organic Process Research and Development,2007,vol. 11,p. 568 - 577

16
[ 141-97-9 ]
3,7,8,8-tetramethyl-non-6ξ-en-1-yn-3-ol [ No CAS ]
[ 23652-67-7 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 14552 - 14553
[2]Organic letters,2002,vol. 4,p. 2429 - 2431

17
[ 141-97-9 ]
⁽²⁾H₂O [ No CAS ]
[ 23652-67-7 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 6907 - 6910

18
[ 23652-67-7 ]
[ 70757-26-5 ]

Reference： [1]Bulletin des Societes Chimiques Belges,1981,vol. 90,p. 75 - 82

19
[ 23652-67-7 ]
[ 74617-01-9 ]

Reference： [1]Liebigs Annalen der Chemie,1980,p. 798 - 813

20
[ 23652-67-7 ]
[ 74616-95-8 ]

Reference： [1]Liebigs Annalen der Chemie,1980,p. 798 - 813
[2]Liebigs Annalen der Chemie,1980,p. 798 - 813

21
[ 23652-67-7 ]
[ 51219-00-2 ]
ethyl (R)-3-acetamidobutanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 2,2,2-trifluoroethanol; hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; (S)-1-diphenylphosphino-2-[alpha-(S)-hydroxy(o-di(3,5-bis(trifluoromethyl)phenyl)phosphinophenyl)methyl]ferrocene; In ethanol; at 25℃; under 750.075 Torr; for 1.0h;Product distribution / selectivity;	The experimental procedure is similar to that of Example D1. 2.53 mmol of starting material are always used, and the ratio of substrate to catalyst (s/c) is always 200. The reaction parameters and the results are summarized in Table 1 below. In Examples 5, 11, 16 and 20, toluene (10 ml) is used as solvent. In Examples 6 to 8,12,13, 17, 18, 21 and 22 , ethanol (10 ml, in Examples 6 and 17 9.5 ml) is used as solvent. In Examples 9, 10, 14, 15 and 19, methanol (10 ml) is used as solvent.

Reference： [1]Patent: WO2005/108409,2005,A2 .Location in patent: Page/Page column 32-33

22
[ 23652-67-7 ]
[ 247201-00-9 ]

Yield	Reaction Conditions	Operation in experiment
	With 2,2,2-trifluoroethanol; hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; (S)-1-di(3,5-dimethyl-4-methoxyphenyl)phosphino-2-[alpha-(S)-hydroxy(o-di(3,5-bis(trifluoromethyl)phenyl)phosphinophenyl)methyl]ferrocene; In ethanol; at 25℃; under 750.075 Torr; for 1.0h;Product distribution / selectivity;	The experimental procedure is similar to that of Example D1. 2.53 mmol of starting material are always used, and the ratio of substrate to catalyst (s/c) is always 200. The reaction parameters and the results are summarized in Table 1 below. In Examples 5, 11, 16 and 20, toluene (10 ml) is used as solvent. In Examples 6 to 8,12,13, 17, 18, 21 and 22 , ethanol (10 ml, in Examples 6 and 17 9.5 ml) is used as solvent. In Examples 9, 10, 14, 15 and 19, methanol (10 ml) is used as solvent.
	With hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C37H43FeNOP2; In tetrahydrofuran; 2,2,2-trifluoroethanol; at 25℃; under 750.075 Torr; for 2.16667h;Product distribution / selectivity;	The hydrogenations of further substrates shown in Table 1 below are carried out in an analogous way. The hydrogenations using a relatively high hydrogen pressure are carried out in a steel autoclave. The reaction solutions are injected into the argon- flushed autoclave by means of a hollow needle under a countercurrent of argon. The results are reported in Table 2.
	With hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C51H55FeNO3P2; In tetrahydrofuran; 2,2,2-trifluoroethanol; at 25℃; under 750.075 Torr; for 2.16667h;Product distribution / selectivity;	The hydrogenations of further substrates shown in Table 1 below are carried out in an analogous way. The hydrogenations using a relatively high hydrogen pressure are carried out in a steel autoclave. The reaction solutions are injected into the argon- flushed autoclave by means of a hollow needle under a countercurrent of argon. The results are reported in Table 2.

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 12210 - 12213
Angew. Chem.,2014,vol. 126,p. 12406 - 12409,4
[2]Patent: WO2006/117369,2006,A1 .Location in patent: Page/Page column 42-44
[3]Patent: WO2005/108409,2005,A2 .Location in patent: Page/Page column 32-33
[4]Chemical Communications,2010,vol. 46,p. 8555 - 8557
[5]Organic Process Research and Development,2007,vol. 11,p. 568 - 577
[6]Patent: WO2008/815,2008,A1 .Location in patent: Page/Page column 40-41
[7]Patent: WO2008/815,2008,A1 .Location in patent: Page/Page column 40-41

23
[ 23652-67-7 ]
[ 23652-67-7 ]

Reference： [1]European Journal of Organic Chemistry,2008,p. 3352 - 3362

24
[ 108-24-7 ]
[ 626-34-6 ]
[ 23652-67-7 ]

Reference： [1]European Journal of Organic Chemistry,2008,p. 3352 - 3362
[2]Organic Process Research and Development,2007,vol. 11,p. 568 - 577

25
[ 23652-67-7 ]
C₈H₁₅NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;bis(norbornadiene)rhodium(l)tetrafluoroborate; C24H28OP2; In ethanol; 2,2,2-trifluoroethanol; at 25℃; under 760.051 Torr; for 2.0h;Product distribution / selectivity;	The hydrogenations are carried out in glas vials (low hydrogen pressure) or in steel autoclaves (high hydrogen pressure). Agitation is effected either by a magnetic stirrer or by shaking the reactor. The catalysts are prepared 'in situ' by mixing 1 mol- equivalent of a metal of a metal precursor (see table 2) with 1.1 mol-equivalents of ligand in the solvent given in Table 2. The substrate is dissolved in the solvent given in see table 2 and added to the catalyst as a solution. Subsequently, the inert gas is exchanged for hydrogen and the hydrogenation is started by starting agitation.

Reference： [1]ChemCatChem,2015,vol. 7,p. 1547 - 1550
[2]Patent: WO2009/65783,2009,A1 .Location in patent: Page/Page column 43-45
[3]Advanced Synthesis and Catalysis,2010,vol. 352,p. 1063 - 1074

26
[ 141-97-9 ]
[ 23652-67-7 ]

Reference： [1]Organic Letters,2011,vol. 13,p. 1754 - 1757
[2]Organic Process Research and Development,2007,vol. 11,p. 568 - 577

27
[ 23652-67-7 ]
C₈H₁₅NO₃ [ No CAS ]
C₈H₁₅NO₃ [ No CAS ]

Reference： [1]Polyhedron,2011,vol. 30,p. 1258 - 1261

28
[ 108-24-7 ]
[ 626-34-6 ]
[ 23652-67-7 ]

Yield	Reaction Conditions	Operation in experiment
66%	at 90℃; for 0.0166667h;Sealed tube; Microwave irradiation; Green chemistry;	To a 10 mL Pyrex pressure vial for closed vessel formicrowave heating reaction, was added 0.5 mmol of theenaminone 6a and 0.1 mL of acetic anhydride. The mixturewas subjected to heating in a CEM Discover SP reactorat 90 C and 200 W for 1 minute, with IR temperaturecontrol and medium stirring speed using cylindrical stirbars (10 × 3 mm), default ramp time of 10 min. After thistime, the mixture was cooled to room temperature and then4 mL of distilled water was added. After cooling in therefrigerator the solid product was filtered and washed withcold water, resulting in 56.6 mg of white crystals of 9, 66%yield; m.p. 61.8-62.2 C (Lit31 63-65 C); IR (KBr) n / cm-13224, 3074, 2978, 2929, 1712, 1639, 1500, 1475, 1440,1385, 1274, 1288, 1176, 1064, 1029, 983, 839, 783, 663,605; 1H NMR (500 MHz, CDCl3) d 4.87 (d, J 1.0 Hz, NH),4.14 (q, 2H, J 7.0 Hz, CH2), 2.36 (d, 3H, J 1.0 Hz, CH3),2.12 (s, 3H, CH3), 1.26 (t, J 7.0 Hz, 3H, CH3); 13C NMR(125 MHz, CDCl3) d 14.2, 21.8, 25.2, 59.8, 96.4, 155.0,168.9, 169.2.

Reference： [1]Journal of the Brazilian Chemical Society,2017,vol. 28,p. 1137 - 1144

29
[ 23652-67-7 ]
[ 23012-30-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 8977 - 8981

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Ghs Precautionary Statements

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
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P401
P402	Store in a dry place.
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P411
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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.
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P411 + P235	Keep cool.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

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. 23652-67-7 ] {[proInfo.proName]}

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[ 23652-67-7 ] Synthesis Path-Upstream 1~10

[ 23652-67-7 ] Synthesis Path-Downstream 1~29

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Alkenes

Aliphatic Chain Hydrocarbons

Amides

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[ 23652-67-7 ]