[ CAS No. 7782-26-5 ] {[proInfo.proName]}

Name: 7782-26-5|(R)-2-Phenylpropanoic acid|98%
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SKU: A123519
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Quality Control of [ 7782-26-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 7782-26-5 ]

SDS Specification

Alternatived Products of [ 7782-26-5 ]

Product Details of [ 7782-26-5 ]

CAS No. :	7782-26-5	MDL No. :	MFCD00063140
Formula :	C₉H₁₀O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YPGCWEMNNLXISK-SSDOTTSWSA-N
M.W :	150.17	Pubchem ID :	446626
Synonyms :

Calculated chemistry of [ 7782-26-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.79
TPSA :	37.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.828 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.691 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.974 mg/ml ; 0.00649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Safety of [ 7782-26-5 ]

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

Application In Synthesis of [ 7782-26-5 ]

* 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 [ 7782-26-5 ]

[ 7782-26-5 ] Synthesis Path-Downstream 1~39

1
[ 186581-53-3 ]
[ 7782-26-5 ]
[ 2328-26-9 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1979,vol. 52,p. 3329 - 3336
[2]Journal of Fluorine Chemistry,1992,vol. 59,p. 225 - 232

2
[ 7782-26-5 ]
[ 36240-11-6 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; at 20℃; for 10h;	To 0.300 g (1.99 mmol) of (R)-2-phenylpropanoic acid was added a large excess of freshly distilled thionyl chloride (6 mL). After stirring for 10 h at r.t., SOCl2 was removed under reduced pressure
	With thionyl chloride;	In the same manner as that in Step 1 of Example 15, from N-[2-(5-amino-2-phenyl-3-propionyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)ethyl]methanesulfonamide (10.7 g, 30.0 mmol) obtained according to the method described in WO2003/051854, and (R)-(-)-2-phenylpropionyl chloride prepared from (R)-(-)-2-phenylpropionic acid (10.5 g, 69.9 mmol) and thionyl chloride, N-[5-(2-methanesulfonylaminoethyl)-5-phenyl-4-propionyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide was obtained as a diastereomer mixture (13.3 g, 92%). A part of this mixture (3.89 g, 7.96 mmol) was purified by silica gel column chromatography (chloroform/acetonitrile/n-hexane/ethyl acetate = 9/1/1/1) to give one diastereomer of N-[5-(2-methanesulfonylaminoethyl)-5-phenyl-4-propionyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (0.861 g, 22%) as a fraction that eluted later, and another diastereomer of N-[5-(2-methanesulfonylaminoethyl)-5-phenyl-4-propionyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (0.802 g, 20%) as a fraction that eluted first.; In the same manner as that of the method described in, from N-[4-acetyl-5-(2-methanesulfonylaminoethyl)-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetamide (5.22 g, 13.6 mmol) obtained in Step 2 mentioned above, sodium borohydride (5.14 g, 136 mmol), and cerium chloride heptahydrate (5.07 g, 13.6 mmol), N- [2-(3-acetyl-5-amino-2-phenyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)ethyl]methanesulfonamide was obtained. Next, (R)-(-)-2-phenylpropionyl chloride prepared from (R)-(-)-2-phenylpropionic acid (4.65 g, 3.10 mmol) and thionyl chloride (30 mL), and N-[2-(3-acetyl-5-amino-2-phenyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)ethyl]methanesulfonamide obtained above were treated in pyridine (5.0 mL, 61.8 mmol) in the same manner as that in Step 1 of Example 15, and the resultant was purified by silica gel column chromatography (chloroform/n-hexane/ethyl acetate/methanol = 20/3/2/1) to give one diastereomer of N-[4-acetyl-5-(2-methanesulfonylaminoethyl)-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (0.75 g, 12%) as a fraction eluted first, and another diastereomer of N-[4-acetyl-5-(2-methanesulfonylaminoethyl)-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide (0.82 g, 13%) as a fraction eluted later.

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 4209 - 4214
[2]Journal of Biological Chemistry,1930,vol. 88,p. 27,57
[3]Collection of Czechoslovak Chemical Communications,1968,vol. 33,p. 1911 - 1916
[4]Chemistry Letters,1992,p. 2261 - 2262
[5]Gazzetta Chimica Italiana,1988,vol. 118,p. 457 - 464
[6]Journal of Medicinal Chemistry,1994,vol. 37,p. 1704 - 1711
[7]Journal of Chemical Research, Miniprint,1988,p. 1701 - 1739
[8]Journal of Medicinal Chemistry,2004,vol. 47,p. 1434 - 1447
[9]Journal of Medicinal Chemistry,2006,vol. 49,p. 7247 - 7251
[10]Organic and Biomolecular Chemistry,2005,vol. 3,p. 4402 - 4411
[11]Phytochemistry,1992,vol. 31,p. 1649 - 1652
[12]Journal of Organic Chemistry USSR (English Translation),1987,vol. 23,p. 2240 - 2245
Zhurnal Organicheskoi Khimii,1987,vol. 23,p. 2538 - 2544
[13]Journal of the Chemical Society. Perkin transactions II,1987,p. 193 - 196
[14]Journal of Organic Chemistry,2007,vol. 72,p. 7551 - 7559
[15]Journal of Agricultural and Food Chemistry,2008,vol. 56,p. 4120 - 4127
[16]Tetrahedron Letters,2016,vol. 57,p. 2152 - 2157
[17]Patent: EP1870404,2007,A1 .Location in patent: Page/Page column 28; 30-31
[18]Journal of Medicinal Chemistry,2019,vol. 62,p. 4411 - 4425

3
[ 7782-26-5 ]
[ 2328-26-9 ]

Reference： [1]Journal of Organic Chemistry,1959,vol. 24,p. 108

4
[ 7782-26-5 ]
[ 1123-85-9 ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 11988 - 12003
[2]Journal of the American Chemical Society,1952,vol. 74,p. 923,925
[3]Tetrahedron Letters,1995,vol. 36,p. 9129 - 9132
[4]Journal of the American Chemical Society,1998,vol. 120,p. 11832 - 11833
[5]Journal of Organic Chemistry,1999,vol. 64,p. 9704 - 9710
[6]Tetrahedron,2003,vol. 59,p. 7527 - 7533
[7]Angewandte Chemie - International Edition,2011,vol. 50,p. 9085 - 9088
[8]Angewandte Chemie - International Edition,2017,vol. 56,p. 1371 - 1375
Angew. Chem.,2017,vol. 129,p. 1391 - 1395,5

5
[ 492-38-6 ]
[ 7782-24-3 ]
[ 7782-26-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;(S,S)-(-)-2,2'-bis[(R)-(N,N-dimethylamino)(phenyl)methyl]-1,1'-bis[diphenylphosphine]ferrocene;	0.01 mmol Ru (COD)2X and 0.01 mmol of the ferrocenyl ligand are dissolved in 12 ml of the appropriate solvent in a 25 ml shaker vessel. After the addition of 1 mmol of the unsaturated ester the solution is transferred under argon into a 100 ml steel autoclave and heated after multiple rinsing with H2 for 10 min. at the appropriate hydrogen pressure to reaction temperature. The mixture is then agitated, filtered, (the optionally added acid esterified with Me3SiCHN2) and the enantiomeric excess determined by HPLC [(Chiracel OJ, n-heptane/isopropanol 95:5; flow 0.6 mL/min, T=20 C.; tR=18.05 (S), 21.13 (R)]. alpha-phenylmethyl acrylate: Solvent: MeOH Reaction temperature: 60 C. Pressure 5000 kPa
	With hydrogen;Rh-complex of (R,R)-[-CH2P(Ph)(C6H4-o-OiPr)]2; In methanol; at 20℃; under 7500.75 Torr; for 2h;Product distribution / selectivity;	To a solution of the substrate (0.5 mmol) in MeOH (7 ml), a solution of the Rh-L* catalyst in MeOH (prepared as above) is added under Ar, then a vacuum/H2 cycle is applied. The mixture is stirred at room temperature under 1 atm of H2 (10 bars for atropic acid) until uptake H2 ceased. The solution is analyzed by GC on Lipodex E, Chiralsil-L-Val, CP-Chiralsil DEX CB columns. The acids were esterified in CH2Cl2 using TMSCH2N2 (hexanes) prior to analysis 25 (Tables 4, 5 and 6). The results show that using the ligands of the present invention, it is possible to significantly increase the reaction rate and the ee of the product.
	With C17H33ClIrNP2; hydrogen; potassium hydroxide; In methanol; at 25℃; under 38002.6 Torr; for 24h;Autoclave; Glovebox;	General procedure: A 10mL tube equipped with a magnetic stirring bar, substrate (0.5mmol), catalyst (0.005mmol) and KOH (0.05mmol), was vacuum-pumped and flushed with argon three times. A degassed solvent (2mL) was then added and the tube was transferred to a stainless autoclave in a glove box. The autoclave was pressurized and evacuated with hydrogen three times, and finally charged with hydrogen at a pressure of 50atm. The reaction mixture was magnetically stirred at the given temperature for 24h. After cooling to room temperature, the pressure was released. The solvent was removed in vacuo and the crude product was examined by 1H NMR to determine the conversion. The pure product was obtained by flash column chromatography using ethyl acetate/petroleum ether as the eluant.

With tris(triphenylphosphine)ruthenium(II) chloride; C48H50N2O2P2Ru; hydrogen; sodium hydrogencarbonate; In methanol; at 25℃; under 37503.8 Torr; for 24h;Autoclave;

In a 10 ml of flask, add in advance by phosphine nitrogen biligand L12a and the three phenyl phosphate chlorize coordination good catalyst (3.4 mg, 2 . 0mumol), by adding alpha-substituted acrylic acid 1a (29.6 mg, 0 . 2mmol) with anhydrous sodium bicarbonate (8.4 mg, 0 . 1mmol), system through the vacuum line, nitrogen replacement for 3 times. The new injector for steam and new of degassed methanol (3 ml) containing substrate and the additive is injected into the reaction tube, the reaction system in the high-pressure autoclave, in 25 C and H 2 (50bar) stirring under the conditions of 24 hours, to remove the solvent under reduced pressure, heating a small amount of the mixed system nuclear magnetic resonance to determine the conversion rate. The rest of the arch column chromatography separation, to obtain pure product 2a. Conversion rate is 70%, the enantiomeric excess value 87% ee.

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3174 - 3176
[2]Journal of Organic Chemistry,1980,vol. 45,p. 62 - 65
[3]Journal of Organic Chemistry,1982,vol. 47,p. 2722 - 2730
[4]Journal of Organic Chemistry,1982,vol. 47,p. 2722 - 2730
[5]Journal of Organometallic Chemistry,1992,vol. 435,p. 133 - 147
[6]Tetrahedron Asymmetry,1997,vol. 8,p. 177 - 179
[7]Journal of Organic Chemistry,1996,vol. 61,p. 6244 - 6251
[8]Journal of Organometallic Chemistry,1992,vol. 435,p. 133 - 147
[9]Tetrahedron Asymmetry,1997,vol. 8,p. 177 - 179
[10]Journal of Organic Chemistry,1996,vol. 61,p. 6244 - 6251
[11]European Journal of Organic Chemistry,2000,p. 2885 - 2891
[12]Tetrahedron Letters,2001,vol. 42,p. 9047 - 9050
[13]Chemical Communications,2002,p. 1570 - 1571
[14]Advanced Synthesis and Catalysis,2004,vol. 346,p. 1440 - 1444
[15]Advanced Synthesis and Catalysis,2006,vol. 348,p. 2172 - 2182
[16]Journal of Organic Chemistry,2000,vol. 65,p. 2043 - 2047
[17]Patent: US6348620,2002,B1 .Location in patent: Page column 4, 7
[18]Journal of Catalysis,2009,vol. 262,p. 57 - 64
[19]Advanced Synthesis and Catalysis,2008,vol. 350,p. 2024 - 2032
[20]Advanced Synthesis and Catalysis,2009,vol. 351,p. 2779 - 2786
[21]Chemical Communications,2010,vol. 46,p. 156 - 158
[22]Patent: US2010/99875,2010,A1 .Location in patent: Page/Page column 22
[23]Organic and Biomolecular Chemistry,2011,vol. 9,p. 5266 - 5271
[24]European Journal of Organic Chemistry,2012,p. 6737 - 6744
[25]European Journal of Organic Chemistry,2015,vol. 2015,p. 2214 - 2225
[26]European Journal of Organic Chemistry,2015,vol. 2015,p. 2214 - 2225
[27]ChemCatChem,2015,vol. 7,p. 1302 - 1311
[28]Journal of Organometallic Chemistry,2015,vol. 791,p. 41 - 45
[29]Organic Letters,2016,vol. 18,p. 2122 - 2125
[30]Patent: CN105384623,2016,A .Location in patent: Paragraph 0094; 0095
[31]Chemical Science,2016,vol. 7,p. 6669 - 6673

6
[ 54656-96-1 ]
[ 57780-74-2 ]
[ 7782-24-3 ]
[ 7782-26-5 ]
[ 88549-62-6 ]
[ 97985-14-3 ]

Yield	Reaction Conditions	Operation in experiment
	In toluene at 25℃; for 16h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

Reference： [1]Gaertner, Holger; Salz, Ulrich; Ruechardt, Christoph [Angewandte Chemie, 1984, vol. 96, # 2, p. 166 - 167]

7
[ 31508-44-8 ]
[ 7782-24-3 ]
[ 7782-26-5 ]
[ 28645-07-0 ]
[ 2328-26-9 ]

Reference： [1]Tetrahedron Letters,1989,vol. 30,p. 7053 - 7056
[2]Tetrahedron Letters,1989,vol. 30,p. 7053 - 7056
[3]Tetrahedron Letters,1989,vol. 30,p. 7053 - 7056

8
[ 7782-26-5 ]
[ 585-36-4 ]
(R)-2-Phenyl-propionic acid (1S,3R)-3-trifluoromethyl-cyclohexyl ester [ No CAS ]
(R)-2-Phenyl-propionic acid (1R,3R)-3-trifluoromethyl-cyclohexyl ester [ No CAS ]
(R)-2-Phenyl-propionic acid (1S,3S)-3-trifluoromethyl-cyclohexyl ester [ No CAS ]
(R)-2-Phenyl-propionic acid (1R,3S)-3-trifluoromethyl-cyclohexyl ester [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 2809 - 2818

9
[ 7782-26-5 ]
[ 100-46-9 ]
[ 116342-25-7 ]

Reference： [1]Bulletin of the Chemical Society of Japan,2000,vol. 73,p. 2811 - 2818
[2]Organic Letters,2011,vol. 13,p. 5048 - 5051

10
[ 7782-26-5 ]
[ 18107-18-1 ]
[ 2328-26-9 ]

Reference： [1]Chemical Communications,2006,p. 3600 - 3602
[2]Journal of the American Chemical Society,2000,vol. 122,p. 4602 - 4607
[3]Organic Letters,2007,vol. 9,p. 3933 - 3935
[4]Organic and Biomolecular Chemistry,2017,vol. 15,p. 4440 - 4448

11
[ 7782-26-5 ]
[ 74-88-4 ]
[ 2328-26-9 ]

Reference： [1]Advanced Synthesis and Catalysis,2002,vol. 344,p. 1008 - 1016
[2]Angewandte Chemie - International Edition,2012,vol. 51,p. 8872 - 8875

12
[ 771-61-9 ]
[ 7782-26-5 ]
[ 878194-06-0 ]

Yield	Reaction Conditions	Operation in experiment
85%		In the same way as the active ester (rac)-14, 2-phenylpropanoic acid (R)-6 (3.0 g, 20.0 mmol), DCC (4.53 g, 22.00 mmol) and pentafluorophenol 8 (4.90 g, 26.70 mmol) gave, pentafluorophenyl 2-phenylpropanoate (R)-15 (5.37 g, 85%) as a colourless oil; RF [light petroleum (40-60 C)/diethyl ether (9:1)] 0.56; inlMMLBox (c 3.3, CHCl3); numax (CHCl3) cm-1 1779 (CO) (Found M+, 316.0521; C15H9F5O2 requires M+, 316.0517).

Reference： [1]Tetrahedron Asymmetry,2007,vol. 18,p. 2515 - 2530
[2]Tetrahedron Asymmetry,2011,vol. 22,p. 413 - 438
[3]Synlett,2006,p. 101 - 105

13
[ 4513-94-4 ]
[ 3156-07-8 ]
[ 7782-24-3 ]
[ 7782-26-5 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 10006 - 10007

14
[ 311310-18-6 ]
[ 7782-26-5 ]
[ 17016-83-0 ]

Yield	Reaction Conditions	Operation in experiment
85%; 78%		In the same way as the 2-phenylpropanoic acid (S)-53, oxazolidin-2-one (R,S)-syn-34 (0.2 g, 0.76 mmol), lithium hydroxide monohydrate (64 mg, 1.53 mmol) and hydrogen peroxide (0.43 mL, 3.53 M in H2O, 1.53 mmol) in THF/water (1:1; 3 mL) gave, the recovered 4-isopropyl-oxazolidin-2-one (S)-13 (76 mg, 78%) as a white solid; RF [ethyl acetate/ethanol (9:1)] 0.82; mp 71-73 C; inlMMLBox (c 2.6, CHCl3); numax (CHCl3)/cm-1 3455 (NH) and 1750 (CO); deltaH (400 MHz; CDCl3) 7.26 (1H, broad s, NH), 4.34 (1H, t, J 8.7, CHAHBO), 4.00 (1H, dd, J 8.7 and 6.4, CHAHBO) and 3.53 (1H, tdd, J 8.7, 6.7 and 6.4, CHN); 1.67-1.57 (1H, br octet, J 6.7, CH(CH3)2), 0.86 (3H, d, J 6.7, inlMMLBox) and 0.80 (3H, d, J 6.7, inlMMLBox); deltaC (100 MHz, CDCl3) 160.6 (CO), 68.4 (CH2O), 58.2 (CHN), 32.6 (CH(CH3)2), 17.7 (inlMMLBox) and 17.4 (inlMMLBox) (Found inlMMLBox, 147.1129; C9H15N2O2 requires inlMMLBox, 147.1128); and 2-phenylpropanoic acid (R)-53 (97 mg, 85%) as a colourless oil; RF [light petroleum spirit (bp 40-60 C)/diethyl ether (1:9)] 0.5; inlMMLBox (c 2.4, CHCl3); numax (CHCl3) cm-1 1710 (CO) (Found inlMMLBox, 151.0755; C9H11NO2 requires 151.0759).
78%		In the same way as the 2-phenylpropanoic acid (S)-6, oxazolidin-2-one (R,S)-syn-5 (0.2 g, 0.76 mmol), lithium hydroxide monohydrate (64 mg, 1.53 mmol) and hydrogen peroxide (0.43 mL, 3.53 M in H2O, 1.53 mmol) in THF/water (1:1; 3 mL) gave, the recovered 4-isopropyl-oxazolidin-2-one (S)-2 (76 mg, 78%) as a white solid; RF [ethyl acetate/ethanol (9:1)] 0.82; mp 71-73 C; inlMMLBox (c 2.6, CHCl3); numax (CHCl3) cm-1 3455 (NH) and 1750 (CO); deltaH (400 MHz; CDCl3) 7.26 (1H, broad s, NH), 4.34 (1H, t, J 8.7, CHAHBO), 4.00 (1H, dd, J 8.7 and 6.4, CHAHBO) and 3.53 (1H, tdd, J 8.7, 6.7 and 6.4, CHN); 1.67-1.57 (1H, br octet, J 6.7, CH(CH3)2, 0.86 (3H, d, J 6.7, inlMMLBox) and 0.80 (3H, d, J 6.7, inlMMLBox); deltaC (100 MHz, CDCl3) 160.6 (CO), 68.4 (CH2O), 58.2 (CHN), 32.6 (CH(CH3)2), 17.7 (inlMMLBox) and 17.4 (inlMMLBox) (Found inlMMLBox, 147.1129; C9H15N2O2 requires inlMMLBox, 147.1128); and 2-phenylpropanoic acid (R)-6 (97 mg, 85%) as a colourless oil; RF [light petroleum spirit (bp 40-60 C)/diethyl ether (1:9)] 0.5; inlMMLBox (c 2.4, CHCl3); numax (CHCl3) cm-1 1710 (CO) (Found inlMMLBox, 151.0755; C9H11NO2 requires 151.0759).

Reference： [1]Tetrahedron Asymmetry,2006,vol. 17,p. 3386 - 3399
[2]Tetrahedron Asymmetry,2011,vol. 22,p. 439 - 463
[3]Tetrahedron Asymmetry,2011,vol. 22,p. 413 - 438

15
[ 942517-54-6 ]
[ 7782-26-5 ]

Reference： [1]Organic Letters,2007,vol. 9,p. 5095 - 5098

16
[ 7782-26-5 ]
[ 13704-09-1 ]
[ 1030365-41-3 ]

Reference： [1]Tetrahedron Asymmetry,2008,vol. 19,p. 989 - 997

17
[ 1044272-31-2 ]
[ 7782-26-5 ]
[ 1044270-15-6 ]

Yield	Reaction Conditions	Operation in experiment
49%		<strong>[7782-26-5](R)-2-phenylpropionic acid</strong> (0.026 ml; 0.192 mmol), TBTU (65.7 mg; 0.205 mmol) DIPEA (65 ul; 0.384 mmol)in 1 ml of DMF were stirred at room temperature for 30 min. 2-(3-Amino-5-(methylsulfonyl)-phenylamino)-8-isopropyl-5-methyl-7,8-dihydro-5H-pteridin-6-one (50 mg; 0.128) was added and the reaction mixture was warmed to 50 C overnight. The reaction mixture was diluted with dichloromethane and washed with water. The organic phase was filtered on a phase separator, and 50 mg of a PS-CHO scavenger resin were added. The organic phase was stirred overnight, then the resin was filtered and the organic phase concentrated. The crude obtained was purified with HPLC-MS preparative method B. 32 mg (0.063mmol; 49% yield) of the desired compound were obtained.LC-MS method: IRetention time: 5.97 min[M+H]=523

Reference： [1]Patent: EP1953163,2008,A1 .Location in patent: Page/Page column 46

18
[ 492-37-5 ]
[ 62784-66-1 ]
[ 1116086-42-0 ]
[ 7782-24-3 ]
[ 7782-26-5 ]

Yield	Reaction Conditions	Operation in experiment
36%	With p-Methoxybenzoic anhydride; N-ethyl-N,N-diisopropylamine;(R)-(+)-2-phenyl-2,3-dihydrobenzo[d]imidazo[2,1-b]thiazole; In dichloromethane; at 20℃; for 12h;Resolution of racemate;	Entry 16To a dichloromethane solution (1.5 mL) containing p-methoxybenzoic anhydride (103.0 mg, 0.360 mmol) and racemic 2-phenylpropionic acid (45.1 mg, 0.300 mmol); diisopropylethylamine (94.0 muL, 0.540 mmol), benzotetramisole (3.8 mg, 0.015 mmol), and 1,1-di(1-naphthyl)methanol (42.8 mg, 0.151 mmol) were added in order at room temperature. After stirring the reaction mixture solution at room temperature for 12 hr, the reaction was stopped with saturated ammonium chloride water. After fractionating the organic layer, the aqueous layer was extracted 4 times with diethyl ether. After combining the organic layers, they were dried with anhydrous sodium sulfate. After filtering the solution, it was vacuum concentrated, and the obtained mixture was fractionated by thin layer silica gel chromatography to obtain the corresponding optically active ester (45.0 mg, 36%, 91% ee) and a part of the unreacted optically active carboxylic acid. Then 1 M hydrochloric acid was added to the water layer, and after adjusting the pH to 2, extraction was carried out 4 times with diethyl ether. After-treatment was carried out in the same way as above, and unreacted optically active carboxylic acid was further recovered, and added to the previously obtained optically active carboxylic acid (17.5 mg, 39%, 52% ee).; di-(1-naphthyl)methyl (R)-2-phenylpropanoateHPLC (CHIRALPAK AD-H, i-PrOH/hexane=1/50, flow rate=1.0 mL/min): tR=13.8 min (4.4%), tR=18.3 min (95.6%);Mp: 128 C. (i-PrOH/hexane);IR (KBr): 3067, 1728, 1600, 1509, 776, 699 cm-1;1H NMR (CDCl3): delta8.29(s, 1H, 1'-H), 7.99-7.94 (m, 1H, Ph), 7.84-7.79 (m, 1H, Ph), 7.74 (t, J=7.0 Hz, 2H, Ph), 7.68 (d, J=8.0 Hz, 1H, Ph), 7.63 (d, J=8.5 Hz, 1H, Ph), 7.45-7.38 (m, 2H, Ph), 7.35-7.31 (m, 1H, Ph), 7.23-7.14 (m, 7H, Ph), 7.11 (t, J=7.5 Hz, 1H, Ph), 7.06 (d, J=7.5 Hz, 1H, Ph), 6.90 (d, J=7.0 Hz, 1H, Ph), 3.77 (q, J=7.0 Hz, 1H, 2-H), 1.45 (d, J=7.0 Hz, 3H, 3-H);13C NMR (CDCl3): delta173.5, 140.0, 134.8, 134.6, 133.8, 133.7, 131.2, 130.8, 129.1, 128.9, 128.7, 128.64, 128.57, 127.8, 127.2, 126.7, 126.4, 126.3, 125.9, 125.6, 125.2, 125.0, 123.5, 123.3, 71.1, 45.6, 18.2;HR MS: calculated for C30H24O2Na (M+Na+)=439.1669; found 439.1668.(S)-2-phenylpropionic acidHPLC (CHIRALPAK AD-H, i-PrOH/hexane/TFA=1/50/0.05 flow rate=0.5 mL/min): tR=39.6 min (24.1%), tR=43.4 min (75.9%);1H NMR (CDCl3): delta10.95 (br s, 1H, COOH), 7.30-7.16 (m, 5H, Ph), 3.67 (q, J=7.2 Hz, 1H, 2-H), 1.45 (d, J=7.2 Hz, 3H, 3-H).

Reference： [1]European Journal of Organic Chemistry,2008,p. 5887 - 5890
[2]Patent: US2010/234610,2010,A1 .Location in patent: Page/Page column 6-7

19
[ 31508-44-8 ]
[ 7782-26-5 ]
[ 28645-07-0 ]
[ 2328-26-9 ]

Reference： [1]Advanced Synthesis and Catalysis,2009,vol. 351,p. 2333 - 2341

20
[ 1195780-50-7 ]
[ 7782-26-5 ]
[ 1195780-58-5 ]

Reference： [1]Chemistry - A European Journal,2012,vol. 18,p. 15190 - 15201
[2]Chemical Communications,2009,p. 5763 - 5765
[3]Journal of Organic Chemistry,2011,vol. 76,p. 3139 - 3150

21
[ 7782-26-5 ]
[ 104196-23-8 ]
[ 1195780-53-0 ]

Reference： [1]Chemical Communications,2009,p. 5763 - 5765
[2]Journal of Organic Chemistry,2011,vol. 76,p. 3139 - 3150
[3]Chemistry - A European Journal,2012,vol. 18,p. 15190 - 15201

22
[ 492-37-5 ]
[ 110282-71-8 ]
[ 7782-24-3 ]
[ 1187669-91-5 ]
[ 7782-26-5 ]

Yield	Reaction Conditions	Operation in experiment
42%	With p-Methoxybenzoic anhydride; N-ethyl-N,N-diisopropylamine;(R)-(+)-2-phenyl-2,3-dihydrobenzo[d]imidazo[2,1-b]thiazole; In dichloromethane; at 20℃; for 12h;Resolution of racemate;	Entry 28To a dichloromethane solution (2.0 mL) containing p-methoxybenzoic anhydride (68.7 mg, 0.240 mmol) and racemic 2-phenylpropionic acid (30.0 mg, 0.200 mmol); diisopropylethylamine (62.7 muL, 0.360 mmol), benzotetramisole (2.5 mg, 0.010 mmol), and 1,1-di(9-phenanthryl)methanol (38.4 mg, 0.100 mmol) were added in order at room temperature. After stirring the reaction mixture solution at room temperature for 12 hr, the reaction was stopped with saturated ammonium chloride water. After fractionating the organic layer, the aqueous layer was extracted 4 times with dichloromethane. After mixing the organic layers, they were dried with anhydrous sodium sulfate. After filtering the solution, it was vacuum concentrated, and the obtained mixture was fractionated by thin layer silica gel chromatography to obtain the corresponding optically active ester (43.3 mg, 42%, 91% ee) and a part of the unreacted optically active carboxylic acid. Then 1 M hydrochloric acid was added to the water layer, and after adjusting the pH to 2, extraction was carried out 4 times with dichloromethane. After-treatment was carried out in the same way as above, and unreacted optically active carboxylic acid was further recovered, and added to the previously obtained optically active carboxylic acid (12.4 mg, 42%, 52% ee).di-(9-phenanthryl)methyl (R)-2-phenylpropanoateHPLC (CHIRALPAK AD-H, i-PrOH/hexane=1/50, flow rate=0.5 mL/ml): tR=30.0 min (95.6%), tR=34.2 min (4.4%);IR (KBr): 3064, 1731, 1495, 1451, 1163, 749, 726 cm-1;1H NMR (CDCl3): delta8.82-8.59 (m, 4H, Ph), 8.42 (s, 1H, 1'-H), 8.20-8.11 (m, 1H, Ph), 7.84-7.25 (m, 18H, Ph), 3.91 (q, J=7.2 Hz, 1H, 2-H), 1.56 (d, J=7.2 Hz, 3H, 3-H);13C NMR (CDCl3): delta173.5, 140.1, 132.9, 132.7, 131.1, 130.9, 130.7, 130.6, 130.5, 130.2, 129.8, 129.1, 128.8, 127.9, 127.4, 127.3, 127.2, 127.0, 126.9, 126.7, 126.5, 126.4, 126.2, 124.2, 123.9, 123.4, 123.1, 122.4, 122.4, 71.0, 45.7, 18.1.

Reference： [1]Patent: US2010/234610,2010,A1 .Location in patent: Page/Page column 8-9

23
[ 292638-84-7 ]
[ 201230-82-2 ]
[ 7782-24-3 ]
[ 7782-26-5 ]
[ 501-52-0 ]

Yield	Reaction Conditions	Operation in experiment
	With water;[((S)-(+)-3,5-bis(di(xylyl)phosphino)-[2.2]-paracyclophane)dipalladium] tetrachloride; toluene-4-sulfonic acid; lithium chloride; In butanone; at 50℃; under 22502.3 Torr;Sealed vial; Inert atmosphere; Autoclave;Product distribution / selectivity;	Example 5: hydroxycarbonylation of styrene using [Pd2(Xyl-Phanephos)CI4]LiCI (8.4 mg, 0.20 mmol, 20%), p-TsOH (34.4 mg, 0.20 mmol, 20%) and [Pd2(Xyl-Phanephos)CI4] (10.4 mg, 0.01 mmol, 1%) were weighed into a 5 ml sealable vial. A stirring bar was placed inside and vial sealed with a crimp cap and put under inert atmosphere using a needle connected to vacuum line. Styrene (114 muIota, 1 mmol, 100%), water (45 muIota, 2.5 mmol, 250%) and 2-butanone (1.5 ml) were added. The caps were pierced with two needles and placed in the autoclave which was quickly sealed. The autoclave was purged three times with CO and then pressurized to 30 bar and heated in a preheated oil bath to 50 C for 72 hours. After this time, the autoclave was cooled to room temperature and the pressure released slowly. NMR analysis shows a high conversion to the carboxylic acid product. To remove the catalyst; The solvent was carefully removed from the reaction mixture and the residue dissolved in toluene and filtered to remove precipitate. The toluene filtrate was extracted 3 times (-20 ml) with saturated NaHC03 solution and the combined aqueous extracts were acidified with cone. HCI. The aqueous solution was then extracted 3 times with DCM (-20 ml) and the combined organic layers were dried over MgS04, filtered and the solvent removed to give the product mixture of 2-phenylpropanoic ('branched') and 3- phenylpropanoic acid ('linear')(105.4 mg, 0.70 mmol, 71%; Branched/Linear = 1.1 (determined by 1H-NMR); The ratio of optical isomers was 90/10 (i.e. 80% e.e.determined by HPLC analysis (CHIRACEL OD-H; hexane//'-PrOH/ TFA 97:3:0.1)). NMR data for products:2-phenylpropanoic acid : 1H NMR delta: 1.45 (3H, d, CH3), 3.7 (1 H, q, CH), 7.2 (5H, m, ArH).3-phenylpropanoic acid : 1H NMR delta: 2.6 (2H, t, CO-CH2), 2.9 (2H, t, CH2), 7.2 (5H, m,ArH).MS ES : m/z 149.0 (M" requires 150.2)
	With toluene-4-sulfonic acid; lithium chloride;[((S)-(+)-4,12-bis[di(3,5-xylyl)phosphino]-[2.2]-paracyclophane)dipalladium] tetrachloride; In water; butanone; at 50℃; under 22502.3 Torr; for 72h;Inert atmosphere;Product distribution / selectivity;	LiCl (8.4 mg, 0.20 mmol, 20%), p-TsOH (34.4 mg, 0.20 mmol, 20%) and [Pd2(Xyl-Phanephos)Cl4] (10.4 mg, 0.01 mmol, 1%) were weighed into a 5 ml sealable vial. A stirring bar was placed inside and vial sealed with a crimp cap and put under inert atmosphere using a needle connected to vacuum line. Styrene (114 mul, 1 mmol, 100%), water (45 mul, 2.5 mmol, 250%) and 2-butanone (1.5 ml) were added. The caps were pierced with two needles and placed in the autoclave which was quickly sealed. The autoclave was purged three times with CO and then pressurized to 30 bar and heated in a preheated oil bath to 50 C. for 72 hours. After this time, the autoclave was cooled to room temperature and the pressure released slowly. NMR analysis shows a high conversion to the carboxylic acid product. To remove the catalyst; The solvent was carefully removed from the reaction mixture and the residue dissolved in toluene and filtered to remove precipitate. The toluene filtrate was extracted 3 times (20 ml) with saturated NaHCO3 solution and the combined aqueous extracts were acidified with conc. HCl. The aqueous solution was then extracted 3 times with DCM (20 ml) and the combined organic layers were dried over MgSO4, filtered and the solvent removed to give the product mixture of 2-phenylpropanoic (?branched?) and 3-phenylpropanoic acid (?linear?)(105.4 mg, 0.70 mmol, 71%; Branched/Linear=1.1 (determined by 1H-NMR); The ratio of optical isomers was 90/10 (i.e. 80% e.e. determined by HPLC analysis (CHIRACEL OD-H; hexane/i-PrOH/TFA 97:3:0.1)). NMR data for products:2-phenylpropanoic acid: 1H NMR 6: 1.45 (3H, d, CH3), 3.7 (1 H, q, CH), 7.2 (5H, m, ArH).3-phenylpropanoic acid: 1H NMR delta: 2.6 (2H, t, CO-CH2), 2.9 (2H, t, CH2), 7.2 (5H, m, ArH).MS ES: m/z 149.0 (M- requires 150.2)

Reference： [1]Angewandte Chemie - International Edition,2010,vol. 49,p. 9197 - 9200
[2]Angewandte Chemie - International Edition,2010,vol. 49,p. 9197 - 9200
[3]Angewandte Chemie - International Edition,2010,vol. 49,p. 9197 - 9200
[4]Angewandte Chemie - International Edition,2010,vol. 49,p. 9197 - 9200
[5]Patent: WO2011/30110,2011,A2 .Location in patent: Page/Page column 27-28
[6]Patent: US2012/178963,2012,A1 .Location in patent: Page/Page column 11
[7]Chemical Communications,2013,vol. 49,p. 3306 - 3308

24
[ 908334-28-1 ]
[ 7782-26-5 ]
(RS)-3-[4-((R)-2-phenyl-propionylamino)-phenyl]-pyrrolidine-1-carboxylic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With 4-methyl-morpholine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; In tetrahydrofuran; at 50℃; for 18h;	Example 29 (R)-2-Phenyl-N-((RS -4-pyrrolidin-3-yl-phenyl)-propionamidea) (RS)-3-[4-((R)-2-Phenyl-propionylamino)-phenyl]-pyrrolidine-l-carboxylic acid tert-butyl esterTo a stirred suspension of (RS)-tert-butyl 3-(4-aminophenyl)pyrrolidine-l-carboxylate (70 mg, CAS 908334-28-1) in THF (2 ml) were added sequentially N-methylmorpholine (0.12 ml), TBTU (171 mg) and <strong>[7782-26-5](R)-2-phenylpropionic acid</strong> (60 mg) and the mixture was heated at 50 C for 18 h. The mixture was then concentrated in vacuo and the residue was purified by column chromatography (Si02; gradient: heptane/EtOAc) to give (RS)-3-[4-((R)-2-phenyl- propionylamino)-phenyl]-pyrrolidine-l-carboxylic acid tert-butyl ester (107 mg, quant.) as a colourless oil. MS (ISP): 417.3 ([M+Na ), 412.3 ([M+NH4] ), 395.2 ([M+H]+), 339.2 ([M+H-C4H8]+).
100%	With 4-methyl-morpholine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; In tetrahydrofuran; at 50℃; for 18h;	To a stirred suspension of (RS)-tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate (70 mg, CAS 908334-28-1) in THF (2 ml) were added sequentially N-methylmorpholine (0.12 ml), TBTU (171 mg) and <strong>[7782-26-5](R)-2-phenylpropionic acid</strong> (60 mg) and the mixture was heated at 50 C. for 18 h. The mixture was then concentrated in vacuo and the residue was purified by column chromatography (SiO2; gradient: heptane/EtOAc) to give (RS)-3-[4-((R)-2-phenyl-propionylamino)-phenyl]-pyrrolidine-1-carboxylic acid tert-butyl ester (107 mg, quant.) as a colourless oil. MS (ISP): 417.3 ([M+Na]+), 412.3 ([M+NH4]+), 395.2 ([M+H]+), 339.2 ([M+H-C4H8]+).

Reference： [1]Patent: WO2011/76678,2011,A1 .Location in patent: Page/Page column 51
[2]Patent: US2011/152245,2011,A1 .Location in patent: Page/Page column 31-32

25
[ 1314530-82-9 ]
[ 7782-26-5 ]
[ 1314528-58-9 ]

Yield	Reaction Conditions	Operation in experiment
63%	With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 4h;	To 0.028 g (0.066 mmol) of the above benzamide in N,N-dimethylformamide (0.5 mL) is added 0.010 g (0.066 mmol) of (R)-(-)-2-phenylpropionic acid followed by 0.032 g (0.099 mmol) of 0-benzotriazol-l-yl-N,N,N',N'-tetramethyluronium tetrafluoroborate, and 0.034 mL (0.20 mmol) of N,N-diisopropylethyl amine. The mixture is stirred at room temperature for 4 hours then poured into water which causes a solid to precipitate from solution. The formed solid is collected by filtration, washed with water and dried overnight at room temperature then for 1 hour at 70 C under vacuum to provide 0.023 g (63%) of the title compound (87) as a beige solid. [M+H]+ = 555.7.

Reference： [1]Patent: WO2011/84985,2011,A1 .Location in patent: Page/Page column 95; 97

26
[ 7782-26-5 ]
[ 17985-72-7 ]
C₁₉H₂₆O₂Si₂ [ No CAS ]

Reference： [1]Chemistry Letters,2012,vol. 41,p. 229 - 231

27
[ 492-38-6 ]
[ 7782-26-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	With benzene ruthenium dichloride; C50H40N3OP2(1+)*Cl(1-); hydrogen; triethylamine; In methanol; at 20℃; under 45603.1 Torr; for 12h;Inert atmosphere; Glovebox;	In a 10 mL round bottom flask, a certain amount of chiral BINAP phosphine ligand 4 and [Ru (benzene) Cl) were covalently charged with a certain amount of N-methylimidazolium chloride2] (Molar ratio 2.05-2.10: 1), transferred to a suitable, deaerated solvent, reacted at 100 C for 0.5 h in an inert atmosphere.After the completion of the reaction, the solvent was removed under reduced pressure and used directly for the catalytic hydrogenation reaction.In a glove box, 6.75 x10-4mmol of the in situ catalyst described above, 20.0 mg (0.135 mmol) of alpha-phenylacrylic acid, 20.5 mg (0.202 mmol) of triethylamine and 3 mL of methanol were added to a stainless steel Reactor.Hydrogen replacement three times, adjust the pressure to 60atm, room temperature reaction 12h.After the completion of the reaction, the product was derivatized to methyl ester. The conversion of the product was 99% by GC (chrompackchirasil-dexcolumn (25m × 0.25 mm)), and the selectivity was 90.3%.The product configuration is R type.
97%	With C54H68IrNP(1+)*C32H12BF24(1-); hydrogen; caesium carbonate; In methanol; at 45℃; under 4500.45 Torr; for 0.25h;Glovebox; Sealed tube;	General procedure: [0068] The catalyst (S)-5a (0.9mg, 0.0005mmol), alpha-substituted acrylic acid 6 (0.5mmol) and cesium carbonate (82mg, 0.25mmol) were weighed from glove box and transferred into the reaction inner tube containing a stir bar. The tube was sealed as a spare. Methanol (2mL) was injected into the tube with syringe after fetching out the tube. The inner tube was placed in the hydrogenation reaction still. The original atmosphere was displaced with hydrogen atmosphere by inflating-deflating operation (3-5 times). The hydrogen pressure was ultimately set at 0.6MPa. At the temperature of 45 , the reaction was proceeded with stirring until the pressure stopped decreasing. After stopping stirring to release hydrogen and concentrating the system with rotary steaming, the pH value of the system was adjusted with 3 N hydrochloric acid until pH 3). The organic phases merged together were washed by sodium chloride solution and dried by anhydrous sodium sulfate. The drying agent was removed by suction filtration. The target product (R) 7 was obtained after solvent was removed by rotary steaming. The conversion rate was analyzed by 1H NMR proving that all of the reactions were converted completely. The ee value was analyzed by chiral GC, chiral HPLC or chiral SFC after the product was transformed into corresponding methyl ester. The experimental results determined are listed in Table 6
97%	With C54H72IrNP(1+)*C32H12BF24(1-); hydrogen; caesium carbonate; In methanol; at 45℃; under 4500.45 Torr; for 0.25h;Glovebox;	General procedure: Example 12 Hydrogenation of Alpha-Substituted Acrylic Acid at the Hydrogen Pressure of 0.6 MPa The catalyst (S)-5a (0.9 mg, 0.0005 mmol), alpha-substituted acrylic acid 6 (0.5 mmol) and cesium carbonate (82 mg, 0.25 mmol) were weighed from glove box and transferred into the reaction inner tube containing a stir bar. The tube was sealed as a spare. Methanol (2 mL) was injected into the tube with syringe after fetching out the tube. The inner tube was placed in the hydrogenation reaction still. The original atmosphere was displaced with hydrogen atmosphere by inflating-deflating operation (3-5 times). The hydrogen pressure was ultimately set at 0.6 MPa. At the temperature of 45, the reaction was proceeded with stirring until the pressure stopped decreasing. After stopping stirring to release hydrogen and concentrating the system with rotary steaming, the pH value of the system was adjusted with 3 N hydrochloric acid until pH<3. The mixture was extracted by ether (10 mL 3). The organic phases merged together were washed by sodium chloride solution and dried by anhydrous sodium sulfate. The drying agent was removed by suction filtration. The target product (R) 7 was obtained after solvent was removed by rotary steaming. The conversion rate was analyzed by 1H NMR proving that all of the reactions were converted completely. The ee value was analyzed by chiral GC, chiral HPLC or chiral SFC after the product was transformed into corresponding methyl ester. The experimental results determined are listed in Table 6.

Reference： [1]Patent: CN103214520,2016,B .Location in patent: Paragraph 0048-0050
[2]Patent: EP2752419,2014,A1 .Location in patent: Paragraph 0067
[3]Patent: US2014/194638,2014,A1 .Location in patent: Paragraph 0078; 0079
[4]Angewandte Chemie - International Edition,2012,vol. 51,p. 8872 - 8875
[5]ChemCatChem,2015,vol. 7,p. 1302 - 1311
[6]Organic and Biomolecular Chemistry,2017,vol. 15,p. 4440 - 4448

28
[ 7782-26-5 ]
[ 39552-81-3 ]
[ 1428732-02-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide;	Methyl 2-(4-aminophenyl)acetate (250 mg) was dissolved in DMF (2 mL) and stirred overnight with diisopropylethylamine (300 ??), HATU (633mg) and (No.)-2- phenylpropanoic acid (234 mg). The reaction was diluted with ethyl acetate (10 mL) and washed with 1 M aqueous citric acid (10 mL). The organic layer was dried (MgSC^), filtered and solvents removed under reduced pressure to give (i?)-methyl 2-(4-(2- phenylpropanamido)phenyl)acetate.

Reference： [1]Patent: WO2013/41407,2013,A1 .Location in patent: Page/Page column 41; 42

29
[ 7782-26-5 ]
[ 349609-85-4 ]
[ 1434517-73-3 ]

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 4028 - 4043

30
[ 124-38-9 ]
[ 672-65-1 ]
[ 7782-24-3 ]
[ 7782-26-5 ]

Yield	Reaction Conditions	Operation in experiment
	With (1R,2R)-(-)-N,N'-bis(3,5-di-tert-butylsalicydene)-1,2-cyclohexanediaminocobalt(II); tetra-(n-butyl)ammonium iodide; In N,N-dimethyl-formamide; at 50℃; under 0.00750075 Torr;Electrolysis;	General procedure: A typical potentiostatic electrolysis was carried out in a mixtureof 1-phenylethyl chloride (PhCH(CH3)Cl), tetrabutylammonium iodide (TEAI), and chiral CoII(salen) complex in 10 mL of CO2-saturatedDMF in an undivided glass cell equipped with a magnesium (Mg)anode and a GC (1.5 × 2 cm2) cathode. At the end of the electrolysis,the solvent was distilled off in vacuo. The residue was hydrolyzedand extracted with Et2O, and the organic layerswas dried over anhydrousMgSO4, filtered and concentrated. The product yield and eewere both determined by HPLC.
	With [(S,S)-N,N?-bis(3,5-di-tertbutylsalicylidene)-1,2-cyclohexanediaminato(2-)]cobalt(II); tetra-(n-butyl)ammonium iodide; In N,N-dimethyl-formamide; at 50℃; under 0.00750075 Torr;Electrolysis;	General procedure: A typical potentiostatic electrolysis was carried out in a mixtureof 1-phenylethyl chloride (PhCH(CH3)Cl), tetrabutylammonium iodide (TEAI), and chiral CoII(salen) complex in 10 mL of CO2-saturatedDMF in an undivided glass cell equipped with a magnesium (Mg)anode and a GC (1.5 × 2 cm2) cathode. At the end of the electrolysis,the solvent was distilled off in vacuo. The residue was hydrolyzedand extracted with Et2O, and the organic layerswas dried over anhydrousMgSO4, filtered and concentrated. The product yield and eewere both determined by HPLC.

Reference： [1]Electrochemistry Communications,2014,vol. 42,p. 55 - 59
[2]Electrochemistry Communications,2014,vol. 42,p. 55 - 59
[3]Chemical Communications,2015,vol. 51,p. 12216 - 12219

31
[ 124-38-9 ]
[ 672-65-1 ]
[ 1857-74-5 ]
[ 100-41-4 ]
[ 7782-24-3 ]
[ 7782-26-5 ]

Yield	Reaction Conditions	Operation in experiment
39%; 9%	With (1R,2R)-(-)-N,N'-bis(3,5-di-tert-butylsalicydene)-1,2-cyclohexanediaminocobalt(II); tetra-(n-butyl)ammonium iodide; In N,N-dimethyl-formamide; at 50℃; under 0.00750075 Torr;Electrolysis;	General procedure: A typical potentiostatic electrolysis was carried out in a mixtureof 1-phenylethyl chloride (PhCH(CH3)Cl), tetrabutylammonium iodide (TEAI), and chiral CoII(salen) complex in 10 mL of CO2-saturatedDMF in an undivided glass cell equipped with a magnesium (Mg)anode and a GC (1.5 × 2 cm2) cathode. At the end of the electrolysis,the solvent was distilled off in vacuo. The residue was hydrolyzedand extracted with Et2O, and the organic layerswas dried over anhydrousMgSO4, filtered and concentrated. The product yield and eewere both determined by HPLC.

Reference： [1]Electrochemistry Communications,2014,vol. 42,p. 55 - 59

32
[ 7782-26-5 ]
[ 6358-69-6 ]
trisodium (R)-8-(2-phenylpropionoxy)pyrene-1,3,6-trisulfonate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 6810 - 6813

33
[ 7782-26-5 ]
C₁₃H₂₀N₄O₂ [ No CAS ]
C₂₂H₂₈N₄O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%	With triethylamine; In dichloromethane; at 20℃; for 2h;	To a solution of compound 6 (108 mg, 0.41 mmol) and (R)-2-phenylpropanoic acid (61.5 mg, 0.41 mmol) inS ml DCM was added 2 ml TEA. The mixture was stirred at tt. for 2 hand LCMS was used to monitor the reaction to completion. The target compound 7 (100 mg, 62%) was purified by filtration through silica gel.

Reference： [1]Patent: US2015/105384,2015,A1 .Location in patent: Paragraph 0339; 0340

34
[ 7782-26-5 ]
(aR)-5-[2,6-bis(hydroxymethyl)phenyl]-2,8-diiodo-4H-dinaphtho[1',2':7,8;2'',1'':5,6][1,4]dioxocino[2,3-c]pyrrole-4,6(5H)-dione [ No CAS ]
(aR)-[2-(2,8-diiodo-4,6-dioxo-4,6-dihydro-5H-dinaphtho[1',2':7,8;2'',1'':5,6][1,4]dioxocino[2,3-c]pyrrol-5-yl)-1,3-phenylene]di(methyl) (2R,2′R)-bis(2-phenylpropanoate) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36%		General procedure: (2S)-2-Phenylpropanoic acid (30 mg, 0.2 mmol) was dissolved in anhyd CH2Cl2 (2 mL). DMF (1 muL) and oxalyl chloride (18 muL, 0.2 mmol) were added at 0 C, and the mixture was stirred at 0 C for 5 min and then at r.t. for 1 h. The mixture was then cooled at -20 C and a solution of dione 1c (36 mg, 0.047 mmol) in anhyd CH2Cl2 (1 mL) was added, followed by a mixture of anhyd Et3N (30 muL, 0.22 mmol) and DMAP (0.6 mg, 0.005 mmol) in anhyd CH2Cl2 (1 mL). The mixture was stirred at r.t. for 24 h. Sat. aq KHSO4 (2 mL) was added, and the aqueous phase was extracted with CH2Cl2 (2 mL). The organic phase was dried (MgSO4), filtered, and concentrated under vacuum. Purification over silica gel [10 g, EtOAc-toluene (1:9)] gave a white solid; yield: 48 mg (99%); mp 95 C; [alpha]D25 +40 (c 1.44, CHCl3). IR (neat): 3059.63, 3050.13, 2970.98, 2926.65, 2850.66, 1726.65, 1682.32, 1454.35, 1381.53, 1318.21, 1229.55, 1194.72, 1147.23, 1064.91, 751.45 cm-1. 1H NMR (400 MHz, CDCl3): delta = 8.63 (s, 2 H), 7.89 (d, J = 8.05 Hz, 2 H),7.56 (t, J = 7.3 Hz, 2 H), 7.31-7.25 (m, 8 H), 7.17-7.05 (m, 9 H), 5.09 (d, J = 13.4 Hz, 2 H), 5.02 (d, J = 13.4 Hz, 2 H), 3.63 (q, J = 7.2 Hz, 2 H), 1.30 (d, J = 7.2 Hz, 6 H). 13C NMR (100 MHz, CDCl3): delta = 173.80, 162.11, 149.22, 141.81, 139.87, 138.60, 135.76, 133.29, 129.95, 129.89, 128.78, 128.46, 127.95, 127.57, 127.46, 127.29, 127.17, 127.02, 126.50, 124.58, 87.70, 63.11, 46.33, 18.55. HRMS (ESI): m/z [M + Na]+ calcd for C50H35I2NaNO8: 1054.0350; found: 1054.0355.

Reference： [1]Synthesis,2015,vol. 47,p. 3859 - 3873

35
[ 7782-26-5 ]
(R)-2-(benzofuran-3-yl)-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)ethan-1-amine hydrochloride [ No CAS ]
(R)-N-((R)-2-(benzofuran-3-yl)-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)ethyl)-2-phenylpropanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41%	With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at -10℃; for 3h;Inert atmosphere;	(R)-N-((R)-2-(benzofuran-3-yl)-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6- methanobenzo[d][1 ,3,2]dioxaborol-2-yl)ethyl)-2-phenylpropanamide: To a solution of (RJ^-Benzofuran-S-yl-l-iilS^S.eR.SSJ^.g.g-trimethyl-S.S-dioxa^- bora-tricyclo[6.1.1.02,6]dec-4-yl)-ethyl-aminehydrochloride (0.85mmol; 0.35g) in 10mL DMF was added (R)-2-Phenyl-propionic acid (0.61 mmol; 0.09 g) at -10C under nitrogen atmosphere. Then N-Ethyl-diisopropyl-amine (2.56 mmol; 0.45 ml) and [(Benzotriazol-1- yloxy)-dimethylamino-methylene]-dimethyl-ammonium tetrafluoroborate (TBTU) (1.02mmol; 0.33 g) were added. The solution was stirred for 3h at -10C. The reaction mixture was diluted with ethyl acetate and brine. The organic phase was washed with brine (5x20 ml_). The organic layer was dried over sodium sulfate, filtered, concentrated in vacuo (bath temperature 30C) and purified by flash chromatography (silica gel, petroleum ether/ethyl acetate; gradient 0-40% ethyl acetate) to yield 0.28 g (41%) of the title compound as a pale brown gum. HPLC MS (Agilent - Waters Xbridge C8 (50x4.6 mm, 3.5 pm); 254nm; buffer A: 0.1% TFA/H20, buffer B: 0.1% TFA/ACN; (0.0-8.0min 5%-100% buffer B; 8.0-8.1min 100% buffer B; 8.1-8.5min 100%-5% buffer B; 8.5-10.Omin 5%-5% buffer B): (M+H) 472.0; Rt 6.12 min.

Reference： [1]Patent: WO2016/50359,2016,A1 .Location in patent: Page/Page column 107; 108

36
[ 7782-26-5 ]
(3-methoxy-5-methylpyrazin-2-yl)methanamine hydrochloride [ No CAS ]
(R)-N-((3-methoxy-5-methylpyrazin-2-yl)methyl)-2-phenylpropanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 15℃; for 12h;	Step 1: To a solution of (3-methoxy-5-methylpyrazin-2-yl)methanamine hydrochloride (200 mg, 1 .05 mmol, 1 eq) and (R)-2-phenylpropanoic acid (190 mg, 1.27 mmol, 173 pL, 1 .20 eq) in DCM (10 mL) was added triethylamine (267 mg, 2.64 mmol, 365 pL, 2.50 eq) and HATU (602 mg, 1.58 mmol, 1.50 eq). The mixture was stirred at 15C for 12 hours. Water (50 mL) was added to the solution. The mixture was extracted with DCM (50 mL x 2). The combinedorganic layers were washed with brine (50 mL), dried over Na2504, filtered and concentrated under reduced pressure. The residue was purified by flash silica gel chromatography (Eluent of 0-20% Ethyl acetate/petroleum ether). (R)-N-((3-methoxy-5-methylpyrazin-2- yl)methyl)-2-phenylpropanamide (300 mg, 1.02 mmol, 97% yield) was obtained.1H NMR (ODd3 400 MHz): 7.81 (s, 1 H), 7.24-7.37 (m, 5H), 6.75 (s, 1 H), 4.37-4.52 (m,2H), 3.91 (s, 3H), 3.67 (q, J = 7.2 Hz, 1 H), 2.40 (s, 3H), 1.56 (d, J = 7.2 Hz, 3H).
97%	With triethylamine; HATU; In dichloromethane; at 15℃; for 12h;	To a solution of (3-methoxy-5-methylpyrazin-2-yl)methanamine hydrochloride (200 mg, 1.05 mmol, 1 eg) and (R)-2-phenylpropanoic acid (190 mg, 1.27 mmol, 173 pL, 1 .20 eg) in DCM (10 mL) was added triethylamine (267 mg, 2.64 mmol, 365 pL, 2.50 eg) and HATU (602 mg, 1.58 mmol, 1.50 eg). The mixture was stirred at 15C for 12 hours. Water (50 mL) was added to the solution. The mixture was extracted with DCM (50 mL chi 2). The combined organic layers were washed with brine (50 mL), dried over a2S04, filtered and concentrated under reduced pressure. The residue was purified by flash silica gel chromatography (Eluent of 0~20% Ethyl acetate/petroleum ether). (R)-/V-((3-methoxy-5-methylpyrazin-2- yl)methyl)-2-phenylpropanamide (300 mg, 1 .02 mmol, 97% yield) was obtained. (1152) 1H NMR (CDC 400 MHz): 5 7.81 (s, 1 H), 7.24-7.37 (m, 5H), 6.75 (s, 1 H), 4.37-4.52 (m, 2H), 3.91 (s, 3H), 3.67 (q, J = 7.2 Hz, 1 H), 2.40 (s, 3H), 1.56 (d, J = 7.2 Hz, 3H).

Reference： [1]Patent: WO2016/174188,2016,A1 .Location in patent: Page/Page column 115
[2]Patent: WO2018/78042,2018,A1 .Location in patent: Page/Page column 111

37
[ 7782-26-5 ]
(3-methoxy-5-methylpyrazin-2-yl)methanamine hydrochloride [ No CAS ]
(R)-N-((3-methoxy-5-methylpyrazin-2-yl)methyl)-2-phenylpropanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 15℃; for 12h;	Step 1 : To a solution of (3-methoxy-5-methylpyrazin-2-yl)methanamine hydrochloride (200 mg, 1.05 mmol, 1 eq) and (R)-2-phenylpropanoic acid (190 mg, 1.27 mmol, 173 muIota_, 1.20 eq) in DCM (10 mL) was added triethylamine (267 mg, 2.64 mmol, 365 pL, 2.50 eq) and HATU (602 mg, 1.58 mmol, 1.50 eq). The mixture was stirred at 15C for 12 hours. Water (50 mL) was added to the solution. The mixture was extracted with DCM (50 mL * 2). The combined organic layers were washed with brine (50 mL), dried over Na2S04, filtered and concentrated under reduced pressure. The residue was purified by flash silica gel chromatography (Eluent of 0~20% Ethyl acetate/petroleum ether). (R)-N-((3-methoxy-5-methylpyrazin-2- yl)methyl)-2-phenylpropanamide (300 mg, 1.02 mmol, 97% yield) was obtained. 1H NMR (CDCl3, 400 MHz): 5 7.81 (s, 1 H), 7.24-7.37 (m, 5H), 6.75 (s, 1 H), 4.37-4.52 (m, 2H), 3.91 (s, 3H), 3.67 (q, J = 7.2 Hz, 1 H), 2.40 (s, 3H), 1.56 (d, J = 7.2 Hz, 3H).

Reference： [1]Patent: WO2018/78038,2018,A1 .Location in patent: Page/Page column 108

38
[ 7782-26-5 ]
[ 2321-07-5 ]
(R)-fluorescein 2-phenylpropanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9%	Stage #1: (R)-2-Phenylpropionic acid With dicyclohexyl-carbodiimide In acetonitrile at 0℃; Stage #2: fluorescein In acetonitrile at 0 - 20℃;	General method for the synthesis of fluorescein esters from the correspondingcarboxylic acid General procedure: Acid (1 mmol, 1 equiv.) was dissolved in dry acetonitrile (10 ml),dicyclohexylcarbodiimide (1.1 mmol, 1.1 equiv.) was added and the mixture wascooled to 0 °C. Fluorescein (1.2 mmol, 1.2 equiv.) was added and the reactionmixture was stirred for 15 min at 0 °C, then at room temperature overnight. Thereaction was diluted with ethyl acetate (70 ml), washed with 1 M HCl (2 × 50 ml)and then brine (1 × 50 ml). The organic layer was dried over MgSO4, filtered andthe solvent removed in vacuo to yield the crude product.

Reference： [1]Burke, Ashleigh J.; Lovelock, Sarah L.; Frese, Amina; Crawshaw, Rebecca; Ortmayer, Mary; Dunstan, Mark; Levy, Colin; Green, Anthony P. [Nature, 2019, vol. 570, # 7760, p. 219 - 223]

39
[ 67-56-1 ]
[ 7782-26-5 ]
[ 31508-44-8 ]

Yield	Reaction Conditions	Operation in experiment
2.18 g	With thionyl chloride at 0 - 20℃; for 2h;	1.A (A) methyl 2-phenylpropanoate To a solution of (R) -2-phenylpropanoic acid (1.95 g, 12.98 mmol) in MeOH (20 mL) was added SOCl2(2 mL) at 0. The mixture was reacted at room temperature for 2 hours. Then the mixture was concentrated under reduced pressure and the residue (2.18 g) was used for next step reaction without further purification. MS (m/z) = 165 [M+H]+.
2.18 g	With thionyl chloride at 0 - 20℃; for 2h;	1.A (A) methyl 2-phenylpropanoate To a solution of (R) -2-phenylpropanoic acid (1.95 g, 12.98 mmol) in MeOH (20 mL) was added SOCl2(2 mL) at 0. The mixture was reacted at room temperature for 2 hours. Then the mixture was concentrated under reduced pressure and the residue (2.18 g) was used for next step reaction without further purification. MS (m/z) = 165 [M+H]+.

Reference： [1]Current Patent Assignee: HUTCHISON CHINA MEDITECH LTD. - WO2022/37585, 2022, A1 Location in patent: Page/Page column 51; 64
[2]Current Patent Assignee: HUTCHISON CHINA MEDITECH LTD. - WO2022/37585, 2022, A1 Location in patent: Page/Page column 51; 64

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Code	Phrase
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ 7782-26-5 ] Synthesis Path-Downstream 1~39

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