[ CAS No. 4476-28-2 ] {[proInfo.proName]}

Name: 4476-28-2|2-(4-Isopropylphenyl)acetic acid|98%
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Quality Control of [ 4476-28-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 4476-28-2 ]

CAS No. :	4476-28-2	MDL No. :	MFCD00041035
Formula :	C₁₁H₁₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RERBQXVRXYCGLT-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	78230
Synonyms :

Calculated chemistry of [ 4476-28-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.57
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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.325 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.158 mg/ml ; 0.000885 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.179 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Safety of [ 4476-28-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 4476-28-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 4476-28-2 ]
Downstream synthetic route of [ 4476-28-2 ]

[ 4476-28-2 ] Synthesis Path-Upstream 1~14

1
[ 2051-18-5 ]
[ 4476-28-2 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 84 - 85
[2] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 7, p. 1293 - 1300

2
[ 1255911-40-0 ]
[ 1255911-52-4 ]
[ 4476-28-2 ]

Reference： [1] Tetrahedron Letters, 2010, vol. 51, # 46, p. 6045 - 6048

3
[ 4395-87-3 ]
[ 4476-28-2 ]

Reference： [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 7, p. 1293 - 1300
[2] Journal of the Chemical Society, 1937, p. 1774,1777
[3] Journal of Organic Chemistry, 1950, vol. 15, p. 548,549[4] Organic Syntheses, 1963, vol. Coll. Vol. IV, p. 760,762
[5] Archiv der Pharmazie (Weinheim, Germany), 1954, vol. 287, p. 272,278

4
[ 64-18-6 ]
[ 2051-18-5 ]
[ 4476-28-2 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 23, p. 6910 - 6914[2] Angew. Chem., 2018, vol. 130, # 23, p. 7026 - 7030,5

5
[ 124-38-9 ]
[ 2051-18-5 ]
[ 4476-28-2 ]

Reference： [1] Journal of Organometallic Chemistry, 2004, vol. 689, # 21, p. 3301 - 3307

6
[ 14182-65-1 ]
[ 4476-28-2 ]

Reference： [1] Journal of Organic Chemistry, 1967, vol. 32, p. 3481 - 3485

7
[ 75633-89-5 ]
[ 4476-28-2 ]

Reference： [1] Chemistry Letters, 1980, p. 651 - 654

8
[ 536-60-7 ]
[ 4476-28-2 ]

Reference： [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 7, p. 1293 - 1300

9
[ 99-87-6 ]
[ 4476-28-2 ]

Reference： [1] Journal of Organic Chemistry, 1955, vol. 20, p. 981,984

10
[ 4607-63-0 ]
[ 4476-28-2 ]

Reference： [1] Journal of the Chemical Society, 1936, p. 667,675
[2] Gazzetta Chimica Italiana, 1891, vol. 21 I, p. 52

11
[ 117135-20-3 ]
[ 4476-28-2 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1954, vol. 287, p. 272,278

12
[ 645-13-6 ]
[ 4476-28-2 ]

Reference： [1] Chemistry Letters, 1980, p. 651 - 654

13
[ 405506-94-7 ]
[ 4476-28-2 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1925, vol. <4> 37, p. 1589[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1923, vol. 177, p. 551

14
[ 124-38-9 ]
[ 99-87-6 ]
[ 4476-28-2 ]

Reference： [1] Chemische Berichte, 1910, vol. 43, p. 1942

[ 4476-28-2 ] Synthesis Path-Downstream 1~88

1
[ 60-29-7 ]
[ 4476-28-2 ]
[ 1068-55-9 ]
(4-isopropyl-phenyl)-malonic acid [ No CAS ]

Reference： [1]Bulletin de la Societe Chimique de France,1934,vol. <5> 1,p. 223,231

2
[ 60-29-7 ]
[ 4476-28-2 ]
phenylmagnesium bromide [ No CAS ]
3-hydroxy-2,4-bis-(4-isopropyl-phenyl)-3-phenyl-butyric acid [ No CAS ]

Reference： [1]Bulletin de la Societe Chimique de France,1934,vol. <5> 1,p. 223,231

3
[ 99-87-6 ]
[ 4476-28-2 ]

Reference： [1]Journal of Organic Chemistry,1955,vol. 20,p. 981,984

4
[ 4476-28-2 ]
[ 501-89-3 ]

Reference： [1]Gazzetta Chimica Italiana,1891,vol. 21 I,p. 59

5
[ 4476-28-2 ]
[ 10099-57-7 ]

Reference： [1]Journal of Organic Chemistry,1957,vol. 22,p. 51,54
[2]Journal of the American Chemical Society,1946,vol. 68,p. 638,641
[3]Journal of Organic Chemistry,1967,vol. 32,p. 3481 - 3485

6
[ 4476-28-2 ]
[ 52629-44-4 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 500
[2]Chemistry - A European Journal,2013,vol. 19,p. 15565 - 15571
[3]Journal of Medicinal Chemistry,2014,vol. 57,p. 10314 - 10328
[4]Journal of Medicinal Chemistry,2017,vol. 60,p. 9769 - 9789

7
[ 4476-28-2 ]
(2,5-dibromo-4-isopropyl-phenyl)-acetic acid [ No CAS ]

Reference： [1]Gazzetta Chimica Italiana,1891,vol. 21 I,p. 56

8
[ 4607-63-0 ]
[ 4476-28-2 ]

Reference： [1]Journal of the Chemical Society,1936,p. 667,675
[2]Gazzetta Chimica Italiana,1891,vol. 21 I,p. 52

9
[ 2233-18-3 ]
[ 4476-28-2 ]
[ 127035-74-9 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 1892 - 1898

10
[ 4476-28-2 ]
[ 108868-48-0 ]

Reference： [1]Journal of the American Chemical Society,1987,vol. 109,p. 4660 - 4665

11
[ 75633-89-5 ]
[ 4476-28-2 ]

Reference： [1]Chemistry Letters,1980,p. 651 - 654

12
[ 2051-18-5 ]
[ 4476-28-2 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 84 - 85
[2]Journal of the Chemical Society. Perkin Transactions 2 (2001),2000,p. 1293 - 1300

13
[ 4476-28-2 ]
[ 165263-45-6 ]

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,1994,vol. 91,p. 69 - 80

14
[ 4476-28-2 ]
[ 100-66-3 ]
2-(4-isopropyl-phenyl)-1-(2-methoxy-phenyl)-ethanone [ No CAS ]
[ 52629-56-8 ]

Reference： [1]Synlett,2006,p. 1063 - 1066

15
[ 953780-70-6 ]
[ 4476-28-2 ]
[ 953778-46-6 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20℃; for 3h;	EXAMPLE 4; <n="39"/>N-[ClRVl -('5-bromopyridin-2-yl>)ethyll-2-('4-isopropylphenyl')acetainide; To a suspension of <strong>[4476-28-2]4-isopropylphenylacetic acid</strong> (0.356g, 2.000 mmol), (lR)-l-(5- bromopyridin-2-yl)ethanamine hydrochloride (0.475g, 2.000 mmol), l-(3-dimethylaminopropyl)- 3-ethylcarbodiimide hydrochloride (0.383g, 2.000 mmol), and l-hydroxy-7-azabenzotriazole (0.272g, 2.000 mmol) in 15.0 ml OfCH2Cl2 was added slowly triethylamine (0.836ml, 6-OOOmmol). The resulting solution was stirred at room temperature for 3 hours. The reaction mixture was washed with saturated sodium bicarbonate solution and brine. Organics were extracted with CHaCl2, dried over Na2SO4, filtered and concentrated in vacuo. Purification by normal phase chromatography (0-80% EtOAc/Hex) gave N-[(lR)-l-(5-bromopyridin-2-yl)ethyl]- 2-(4-isopropylphenyl)acetamide as a white solid. IH NMR (CDCl3, 400 MHz) delta 8.503 (d, J = 2.20 Hz5IH); 7.740 (dd, J = 2.20 Hz5 J = 8.30 Hz9 IH); 7.207 (d, J = 8.30 Hz5 2H); 7.182 (d, J = 8.30 Hz5 2H); 7.102 (d, J = 8.30 Hz5 IH); 6.591 (br d5 J = 7.08 Hz5 IH); 5.094 (dq, J = 7.08 Hz3 IH); 3.571 (d, J = 15.87 Hz5 IH); 3.536 (d, J = 16.11Hz5 IH); 2.907 (sept, J = 6.83 Hz, IH); 1.391 (d, J = 6.59 Hz, 3H); 1.254 (d, J = 6.83 Hz, 6H); MS (Electrospray): m/z 361.0 (M+H).

Reference： [1]Patent: WO2007/120729,2007,A2 .Location in patent: Page/Page column 37-38

16
[ 953780-71-7 ]
[ 4476-28-2 ]
2-(4-isopropylphenyl)-N-[(1R)-1-(5-methoxypyridin-2-yl)ethyl]acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 2.5h;	EXAMPLE Il; 2-("4-isopropylphenyl VN- ( 1 RV 1 -(5 -methoxyrhoyridin-2-yl)ethyl1 acetamide; To a suspension of <strong>[4476-28-2]4-isopropylphenylacetic acid</strong> (2.5g, 14.0mmol), (lR)-l-(5- methoxypyridin-2-yl)ethylamine hydrochloride (3.2g5 16.8mmol), EDC (3.24g, 16.9mmol)5 and l-hydroxy-7-azabenzotriazole (2.3g, 16.8mmol) in DMF (6OmL) was added N5N- diisopropylethylamine (5.2mL, 29.6mmol). The reaction mixture was stirred at room temperature for 2.5 h and then concentrated to 2OmL and diluted with CH2Cl2 (10OmL). The solution was washed with water (10OmL) and the aqueous layer was extracted with CH2Cl2 (2x75mL). The combined organic layer was washed with water (10OmL)5 dried over MgSO4, concentrated and purified by normal phase chromatography (10-100% EtOAc/Hexanes) to give of 2-(4-isopropylphenyl)-N-[(lR)-l-(5-methoxypyridin-2-yl)ethyl]acetamide as a pale yellow solid. 1H NMR (CDCl3, 400 MHz) delta 8.14 (d, JN2.56 Hz5 IH)5 7.20 (m, 4H)5 7.13 (m, 2H)5 6.69 (d5 J=6.78 Hz, IH)5 5.08 (quint, J=6.96 Hz, IH), 3.84 (s, 3H)5 3.55 (s, 2H), 2.90 (sept, J=6.96 Hz, IH)5 1.39 (d, J=6.77 Hz5 3H)5 1.25 (d, J=6.96 Hz5 6H); MS (Electrospray): m/z 313.4 (M+H).

Reference： [1]Patent: WO2007/120729,2007,A2 .Location in patent: Page/Page column 44

17
[ 4476-28-2 ]
C₂₃H₂₄N₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1586 - 1605

18
[ 4476-28-2 ]
[ 926008-55-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1586 - 1605
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7849 - 7861

19
[ 4476-28-2 ]
[ 146533-34-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1586 - 1605
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7849 - 7861

20
[ 4476-28-2 ]
[ 926008-75-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1586 - 1605

21
[ 4476-28-2 ]
[ 97621-10-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 1586 - 1605

22
[ 4476-28-2 ]
3-(4-isopropyl-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1195 - 1198

23
[ 4476-28-2 ]
5-hydroxy-3-(4-isopropyl-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1195 - 1198

24
[ 4476-28-2 ]
3-isopropyl-5H-dibenzo[a,d]cyclohepten-5-one [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),2000,p. 1293 - 1300

25
[ 4476-28-2 ]
[ 292055-66-4 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),2000,p. 1293 - 1300

26
[ 4476-28-2 ]
[ 292055-65-3 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),2000,p. 1293 - 1300

27
[ 536-60-7 ]
[ 4476-28-2 ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),2000,p. 1293 - 1300

28
[ 4476-28-2 ]
[ 1025885-65-7 ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 787 - 797

29
[ 4476-28-2 ]
[ 1053616-69-5 ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 787 - 797

30
[ 4476-28-2 ]
(4S,5R,6R)-5-Acetylamino-4-amino-6-[2-(4-isopropyl-phenyl)-ethyl]-propyl-carbamoyl}-5,6-dihydro-4H-pyran-2-carboxylic acid; compound with trifluoro-acetic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 787 - 797

31
[ 4476-28-2 ]
[ 165263-46-7 ]

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,1994,vol. 91,p. 69 - 80

32
[ 4476-28-2 ]
[ 165263-47-8 ]

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,1994,vol. 91,p. 69 - 80

33
[ 4476-28-2 ]
[ 108868-47-9 ]

Reference： [1]Journal of the American Chemical Society,1987,vol. 109,p. 4660 - 4665

34
[ 645-13-6 ]
[ 4476-28-2 ]

Reference： [1]Chemistry Letters,1980,p. 651 - 654

35
[ 117135-20-3 ]
[ 4476-28-2 ]

Reference： [1]Archiv der Pharmazie,1954,vol. 287,p. 272,278

36
[ 4476-28-2 ]
[1]naphthyl-carbamic acid-(4-isopropyl-phenethyl ester) [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1946,vol. 68,p. 638,641

37
[ 4476-28-2 ]
1-(4-isopropyl-benzyl)-6,7-dimethoxy-isoquinoline [ No CAS ]

Reference： [1]Patent: US2683713,1951,

38
[ 4476-28-2 ]
6-(4-isopropyl-benzyl)-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 500

39
[ 4476-28-2 ]
[ 857559-51-4 ]

Reference： [1]Journal of the American Chemical Society,1948,vol. 70,p. 500

40
[ 702679-58-1 ]
[ 4476-28-2 ]
2-(3-{1-[(4-isopropylphenyl)acetyl]piperidin-3-yl}phenoxy)-2-methylpropionic acid benzyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 18h;	To a solution of 2-METHYL-2- (3-PIPERIDIN-3-YL-PHENOXY)-PROPIONIC acid benzyl ester (Preparation 2, Method C; 0.54g, 1.52 mmol) in 5 mL methylene chloride was added 4-isopropylphenyl acetic acid (0.33g, 1.83 mmol) and 1- (3- dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (0.58g, 3.04 mmol) and allowed to stir 18 h at ambient temperature. The reaction was concentrated under reduced pressure and the resultant oil flash chromatographed with 30% ethyl acetate/hexanes to yield 0.696g (89%) of 2- (3- {L- [ (4-ISOPROPYL-PHENYL)-ACETYL]- PIPERIDIN-3-YL}-PHENOXY)-2-METHYL-PROPIONIC acid benzyl ester as a clear oil. LC-MS 514.6 (M + H) +. 1H NMR (400 MHz, CDC13) 8 Rotomeric mixture: 1.25 (d, 6H), 1.52 (m, 2H), 1.59 (s, 6H), 1.75 (m, 1 H), 1.86 (m, 1 H), 2.13 (m, 1 H), 2.47 (m, 1 H), 2.82 (t, 1 H), 2.91 (m, 1H), 3.71 (m, 3H), 4.72 (d, 1H), 5.18 (s, 2H), 6.42 (d, 0.5H), 6.51 (s, 0.5H), 6.58 (t, 1H), 6.71 (s, 0.5H), 6.83 (m, 0.5H), 7.06 (m, 1H), 7.18 (m, 3H), 7.21 (m, 2H), 7.29 (m, 3H).

Reference： [1]Patent: WO2004/48334,2004,A1 .Location in patent: Page 113-114

41
[ 4476-28-2 ]
[ 16216-94-7 ]

Yield	Reaction Conditions	Operation in experiment
		a Methyl 4-isopropylphenylacetate Prepared from <strong>[4476-28-2]4-isopropylphenylacetic acid</strong> (Lancaster) by the method described in Example 34a). numax (CHCl3)/cm-1 1735. deltaH (250 MHz, CDCl3), 1.24 (6H, d, J 6.96), 2.90 (1H, heptet, J 6.93), 3.60 (2H, s), 3.69 (3H, s), 7.16-7.24 (5H, m).

Reference： [1]Patent: US6048852,2000,A

42
[ 79-37-8 ]
[ 4476-28-2 ]
[ 148401-40-5 ]
N-(3-chloro-2-ethyl-pyridin-4-yl)(4-isopropylphenyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; In 5,5-dimethyl-1,3-cyclohexadiene;	EXAMPLE 2 N-(3-chloro-2-ethyl-4-pyridyl)(4-isopropylphenyl)acetamide (Compound 23) STR113 Oxalyl chloride (0.48 mL, 5.50 mmol) was added to a solution of 4-isopropylphenyl acetic acid (0.935 g, 5.25 mmol) in 20 mL of xylene at room temperature. After the mixture was stirred for about 15 minutes, 0.8 mL of pyridine was added. The mixture was stirred for an additional 30 minutes, after which 4-amino-3-chloro-2-ethylpyridine (0.783 g., 5.00 mmol) was added, and the resultant mixture was heated to reflux. After refluxing for about 17 hours, the mixture was allowed to cool to room temperature and partitioned between 1N NaOH (75 mL) and ethyl ether (75 mL). The aqueous phase was extracted with ethyl ether (75 mL). The combined organics were washed with water (1100 mL), saturated NaCl (1100 mL), and then dried, filtered, and concentrated to give 1.71 g. of a brown oil. The oil was chromatographed on silica gel, eluding with 80% hexane/20% EtOAc. Isolation of the major product gave 0.391 g. of the desired compound as a solid. M.P. 90 C.

Reference： [1]Patent: US5399564,1995,A

43
butyl [(trans-4-tert-butylcyclohexyl)amino]indane-5-carboxylate [ No CAS ]
[ 4476-28-2 ]
butyl 1-{(trans-tert-butylcyclohexyl)[(4-isopropylphenyl)acetyl]amino}indane-5-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 18h;	Step A.; Butyl l-lf/ralphawLambda'^-ferf-butylcvclohexyDf^-isopropylphenyDacetyllaminolindane-S-carboxylateTo a solution of enantiomer A of butyl l-[(/ra«5-4-/ert-butylcyclohexyl)amino]indane-5- carboxylate, (41 mg, 0.11 mmol) in CH2CL2 (3 mL) was added <strong>[4476-28-2](4-isopropylphenyl)acetic acid</strong> (98 mg,0.55 mmol), EDC (105 mg, 0.55 mmol), HOBt (74 mg, 0.55 mmol) and DIEA (200 muL, 1.10 mmol).After stirring at room temperature for 18 h, the reaction mixture was poured into saturated aqueousNaHCO3 (10 mL) and extracted with EtOAc (20 mL). The organic layer was washed with brine (2 x 10 mL), dried over Na2SO4, filtered and concentrated. Chromatography (10% EtOAc in Hexane) gave butyl l-{(?ralphalambdaZ5'-4-tert-butylcyclohexyl)[(4-isopropylphenyl)acetyl]amino}mdane-5-carboxylate. HPLC/MS: m/z = 532.3 (M+l), R4 = 3.15 min.

Reference： [1]Patent: WO2006/104826,2006,A2 .Location in patent: Page/Page column 31

44
[ 4476-28-2 ]
anti-4-amino-6-(4-[2-(4-isopropyl-phenyl)-acetyl]-piperazin-1-yl)-pyrimidine-5-carbaldehyde O-ethyloxime [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
12.3%		EXAMPLE 13; 4-Amino-6-{4-[2-(4-isopropyl-phenyl)-acetyl]-piperazin-l-yl}-pyrimidine-5- carbaldehyde O-ethyl-oxime (arcta'-configuration for -C=N-O-)4- [6- Amino-5-(ethoxyimino-methyl)-pyrimidin-4-yl] -piperazine- 1 -carboxylic acid tert-butyl ester (a mixture of both and- and syn-isomers, 37 mg, 0.11 mmol) was treated with 50% TFA/CH2Cl2 (1.5 mL) for 2 h and the organic solvents were removed under reduced pressure. The resulting material was used for the following EPO <DP n="70"/>coupling reaction without purification. To a mixture of the above material and (4- isopropyl-phenyl)-acetic acid (18.7 mg, 0.11 rnmol) in THF (3 mL) was added HOBT (20.9 mg, 0.14 mmol), followed by HBTU (51.9 mg, 0.14 mmol) and DIEA (67.9 mg, 0.53 mmol). The reaction solution was stirred at room temperature overnight and concentrated. The residue was directly subjected to preparative TLC purification (5% MeOH/EtOAc) to give two products, which were shown to be a mixture of anti- and in terms of the -C=N-O- configuration). The major isomer is a white solid (5.3 mg, 12.3% isolated yield). 1H NMR (CDCl3) delta S.16 (s, IH), 8.07 (s, IH), 7.18 (m, 4H), 4.20 (q, J = 7.08 Hz, 2H), 3.75 (m, 2H), 3.74 (s, 2H), 3.57 (t, J = 5,05 Hz, 2H), 3.37 (t, / = 5.08 Hz, 2H), 3.25 (t, / = 5.06 Hz, 2H), 2.89 (sep, / = 7.25 Hz, IH), 1.32 (t, J = 7.05 Hz, 3H), 1.23 (d, J = 6.92 Hz, 6H); LC/MS (ESI) calcd for C22H31N6O2 (MH)+ 411.2, found 411.3.

Reference： [1]Patent: WO2006/135719,2006,A1 .Location in patent: Page/Page column 68-69

45
4-amino-6-(4-amino-piperidin-1-yl)-pyrimidine-5-carbaldehyde O-methyl-oxime trifluoroacetic acid salt [ No CAS ]
[ 4476-28-2 ]
N-{1-[6-Amino-5-(methoxyimino-methyl)-pyrimidin-4-yl]-piperidin-4-yl}-2-(4-isopropyl-phenyl)-acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32.6%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃;	To a suspension of 4-amino-6-(4-amino-piperidin-1-yl)-pyrimidine-5-carbaldehyde O-methyl-oxime trifluoroacetic acid salt (57.8 mg, 0.16 mmol) in anhydrous THF (2 mL) was added <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (0.21 mmol), HOBT (31.6 mg, 0.21 mmol), followed by HBTU (78.5 mg, 0.21 mmol) and DIEA (102.8 mg, 0.80 mmol). The mixture was stirred at room temperature overnight and the organic solvents were removed under reduced pressure. The crude residue was purified by preparative TLC plate (EtOAc as eluent) to afford the desired product as a white solid (21.3 mg, 32.6%). 1H NMR (CDCl3) delta 8.14 (s, 1H), 8.01 (s, 1H), 7.22 (d, J=8.29 Hz, 2H), 7.15 (d, J=8.14 Hz, 2H), 4.00 (m, 1H), 3.94 (s, 3H), 3.71 (m, 2H), 3.54 (s, 2H), 3.06 (td, J=12.36 and 2.32 Hz, 2H), 2.91 (sep, J=7.07 Hz, 1H), 1.94 (m, 2H), 1.38 (m, 2H), 1.25 (d, J=6.92 Hz, 6H); LC/MS (ESI) calcd for C22H31N6O2 (MH)+ 411.2, found 411.3.
32.6%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃;	EXAMPLE 16 N-{1-[6-Amino-5-(methoxyimino-methyl)-pyrimidin-4-yl]-piperidin-4-yl}-2-(4-isopropyl-phenyl)-acetamide To a suspension of 4-amino-6-(4-amino-piperidin-1-yl)-pyrimidine-5-carbaldehyde O-methyl-oxime trifluoroacetic acid salt (57.8 mg, 0.16 mmol) in anhydrous THF (2 mL) was added <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (0.21 mmol), HOBT (31.6 mg, 0.21 mmol), followed by HBTU (78.5 mg, 0.21 mmol) and DIEA (102.8 mg, 0.80 mmol). The mixture was stirred at room temperature overnight and the organic solvents were removed under reduced pressure. The crude residue was purified by preparative TLC plate (EtOAc as eluent) to afford the desired product as a white solid (21.3 mg, 32.6%). 1H NMR (CDCl3) delta 8.14 (s, 1H), 8.01 (s, 1H), 7.22 (d, J=8.29 Hz, 2H), 7.15 (d, J=8.14 Hz, 2H), 4.00 (m, 1H), 3.94 (s, 3H), 3.71 (m, 2H), 3.54 (s, 2H), 3.06 (td, J=12.36 and 2.32 Hz, 2H), 2.91 (sep, J=7.07 Hz, 1H), 1.94 (m, 2H), 1.38 (m, 2H), 1.25 (d, J=6.92 Hz, 6H); LC/MS (ESI) calcd for C22H31N6O2 (MH)+ 411.2, found 411.3.

Reference： [1]Patent: US2006/281700,2006,A1 .Location in patent: Page/Page column 45
[2]Patent: US2006/281764,2006,A1 .Location in patent: Page/Page column 36

46
4-amino-6-piperazine-1-yl-pyrimidine-5-carbaldehyde O-methyl-oxime trifluoroacetate [ No CAS ]
[ 4476-28-2 ]
4-amino-6-{4-[2-(4-isopropyl-phenyl)-acetyl]-piperazin-1-yl}-pyrimidine-5-carbaldehyde O-methyl-oxime [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
16.7%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃;	To a mixture of crude 4-amino-6-piperazin-1-yl-pyrimidine-5-carbaldehyde O-methyl-oxime trifluoroacetic acid salt (45.3 mg, 0.13 mmol), prepared as Example 1c, and <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (23 mg, 0.13 mmol) in anhydrous THF (2 mL) was added HOBT (25.7 mg, 0.17 mmol), followed by HBTU (63.6 mg, 0.17 mmol) and DIEA (83.4 mg, 0.65 mmol). The mixture was stirred at room temperature overnight and concentrated under reduced pressure. The crude material was directly loaded onto a preparative TLC plate for purification (5% MeOH/EtOAc) (8.6 mg, 16.7%). 1H NMR (CDCl3) delta 8.16 (s, 1H), 8.05 (s, 1H), 7.17 (m, 4H), 3.95 (s, 3H), 3.75 (m, 2H), 3.73 (s, 2H), 3.55 (t, J=4.81 Hz, 2H), 3.38 (t, J=4.98 Hz, 2H), 3.26 (t, J=4.79 Hz, 2H), 2.89 (sep, J=6.81 Hz, 1H), 1.24 (d, J=6.92 Hz, 6H); LC/MS (ESI) calcd for C21H29N6O2 (MH)+ 397.2, found 397.3.
16.7%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃;	EXAMPLE 7; 4-Amino-6-{4-[2-(4-isopropyl-phenyl)-acetyl]-piperazin-l-yl}-pyrimidine-5- carbaldehyde O-methyl-oxime; EPO <DP n="63"/>To a mixture of crude 4-amino-6-piperazin-l-yl-pyrimidine-5-carbaldehyde O- methyl-oxime trifluoroacetic acid salt (45.3 mg, 0.13 mmol), prepared as Example Ic, and <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (23 mg, 0.13 mmol) in anhydrous THF (2 mL) was added HOBT (25.7 mg, 0.17 mmol), followed by HBTU (63.6 mg, 0.17 mmol) and DIEA (83.4 mg, 0.65 mmol). The mixture was stirred at room temperature overnight and concentrated under reduced pressure. The crude material was directly loaded onto a preparative TLC plate for purification (5% MeOH/EtOAc) (8.6 mg, 16.7%). 1H NMR (CDCl3) delta 8.16 (s, IH), 8.05 (s, IH), 7.17 <m, 4H), 3.95 (s, 3H), 3.75 (m, 2H), 3.73 {s, 2H), 3.55 (t, / = 4.81 Hz, 2H), 3.38 <t, J = 4.98 Hz, 2H), 3.26 (t, / = 4.79 Hz, 2H), 2.89 (sep, J = 6.81 Hz, IH), 1.24 (d, / = 6.92 Hz, 6H); LC/MS (ESI) calcd for C21H29N6O2 (MH)+ 397.2, found 397.3.

Reference： [1]Patent: US2006/281755,2006,A1 .Location in patent: Page/Page column 47
[2]Patent: WO2006/135719,2006,A1 .Location in patent: Page/Page column 61-62

47
C₁₁H₁₈N₆O [ No CAS ]
[ 4476-28-2 ]
4-amino-6-{4-[2-(4-isopropyl-phenyl)-acetyl]-piperazin-1-yl}-pyrimidine-5-carbaldehyde O-ethyl-oxime [ No CAS ]
4-amino-6-{4-[2-(4-isopropyl-phenyl)-acetyl]-piperazin-1-yl}-pyrimidine-5-carbaldehyde O-ethyl-oxime [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With C19H29N3O3; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃;	4-[6-Amino-5-(ethoxyimino-methyl)-pyrimidin-4-yl]-piperazine-1-carboxylic acid tert-butyl ester (a mixture of both anti- and syn-isomers, 37 mg, 0.11 mmol) was treated with 50% TFA/CH2Cl2 (1.5 mL) for 2 h and the organic solvents were removed under reduced pressure. The resulting material was used for the following coupling reaction without purification. To a mixture of the above material and <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (18.7 mg, 0.11 mmol) in THF (3 mL) was added HOBT (20.9 mg, 0.14 mmol), followed by HBTU (51.9 mg, 0.14 mmol) and DIEA (67.9 mg, 0.53 mmol). The reaction solution was stirred at room temperature overnight and concentrated. The residue was directly subjected to preparative TLC purification (5% MeOH/EtOAc) to give two products, which were shown to be a mixture of anti- and syn-isomers in terms of the -CN-O- configuration). The major isomer is a white solid (5.3 mg, 12.3% isolated yield). 1H NMR (CDCl3) delta 8.16 (s, 1H), 8.07 (s, 1H), 7.18 (m, 4H), 4.20 (q, J=7.08 Hz, 2H), 3.75 (m, 2H), 3.74 (s, 2H), 3.57 (t, J=5.05 Hz, 2H), 3.37 (t, J=5.08 Hz, 2H), 3.25 (t, J=5.06 Hz, 2H), 2.89 (sep, J=7.25 Hz, 1H), 1.32 (t, J=7.05 Hz, 3H), 1.23 (d, J=6.92 Hz, 6H); LC/MS (ESI) calcd for C22H31N6O2 (MH)+ 411.2, found 411.3.

Reference： [1]Patent: US2006/281755,2006,A1 .Location in patent: Page/Page column 50

48
[ 916663-98-4 ]
[ 4476-28-2 ]
N-[1-(6,7-Dimethoxy-quinazolin-4-yl)-pyrrolidin-3-yl]-2-(4-isopropyl-phenyl)-acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 14h;	To a mixture of 1-(6,7-dimethoxy-quinazolin-4-yl)-pyrrolidin-3-ylamine trifluoroacetic acid salt (38 mg, 0.10 mmol), as prepared in the previous step, and <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (18 mg, 0.10 mmol) in anhydrous THF (2 mL) was added HOBT (20 mg, 0.13 mmol), followed by HBTU (49.3 mg, 0.13 mmol) and DIEA (64.6 mg, 0.50 mmol). The suspension was stirred at room temperature for 14 h and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (5% MeOH/EtOAc as eluent) to afford the title compound as a white solid (40 mg, 92%). 1H NMR (300 MHz, CDCl3) delta 8.32 (s, 1H), 7.36 (s, 1H), 7.23 (s, 1H), 7.18 (s, 4H), 6.28 (br, 1H), 4.65 (m, 1H), 4.09 (m, 2H), 3.98 (s, 3H), 3.97 (s, 3H), 3.82 (m, 2H), 3.57 (s, 2H), 2.88 (m, 1H), 2.29 (m, 1H), 2.02 (m, 1H), 1.2 (d, J=6.92 Hz, 6H). LC/MS (ESI): calcd mass 434.2, found 435.3 (MH+).
92%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 14h;	c. N-[1-(6,7-Dimethoxy-quinazolin-4-yl)-pyrrolidin-3-yl]-2-(4-isopropyl-phenyl)-acetamide To a mixture of 1-(6,7-dimethoxy-quinazolin-4-yl)-pyrrolidin-3-ylamine trifluoroacetic acid salt (38 mg, 0.10 mmol), as prepared in the previous step, and <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (18 mg, 0.10 mmol) in anhydrous THF (2 mL) was added HOBT (20 mg, 0.13 mmol), followed by HBTU (49.3 mg, 0.13 mmol) and DIEA (64.6 mg, 0.50 mmol). The suspension was stirred at room temperature for 14 h and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (5% MeOH/EtOAc as eluent) to afford the title compound as a white solid (40 mg, 92%). 1H NMR (300 MHz, CDCl3) delta 8.32 (s, 1H), 7.36 (s, 1H), 7.23 (s, 1H), 7.18 (s, 4H), 6.28 (br, 1H), 4.65 (m, 1H), 4.09 (m, 2H), 3.98 (s, 3H), 3.97 (s, 3H), 3.82 (m, 2H), 3.57 (s, 2H), 2.88 (m, 1H), 2.29 (m, 1H), 2.02 (m, 1H), 1.2 (d, J=6.92 Hz, 6H). LC/MS (ESI): calcd mass 434.2, found 435.3 (MH+).

Reference： [1]Patent: US2006/281771,2006,A1 .Location in patent: Page/Page column 61
[2]Patent: US2007/4763,2007,A1 .Location in patent: Page/Page column 49-50

49
[ 916663-88-2 ]
[ 4476-28-2 ]
N-[1-(6,7-Dimethoxy-quinazolin-4-yl)-piperidin-4-yl]-2-(4-isopropyl-phenyl)-acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67.1%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 14h;	To a mixture of 1-(6,7-dimethoxy-quinazolin-4-yl)-piperidin-4-ylamine trifluoroacetic acid salt (21 mg, 0.052 mmol), as prepared in the previous step, and <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (10.1 mg, 0.052 mmol) in anhydrous THF (2 mL) was added HOBT (10.3 mg, 0.067 mmol), followed by HBTU (25.4 mg, 0.067 mmol) and DIEA (33.3 mg, 0.26 mmol). The suspension was stirred at room temperature for 14 h and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (4% MeOH/EtOAc as eluent) to afford the title compound as a white solid (15.5 mg, 67.1%). 1H NMR (300 MHz, CDCl3) delta 8.61 (s, 1H), 7.23 (s, 1H), 7.19 (m, 4H), 7.03 (s, 1H), 5.38 (d, J=6.69 Hz, 1H), 4.12 (m, 2H), 4.01 (s, 3H), 3.97 (s, 3H), 3.55 (s, 2H), 3.24 (td, J=12.65 and 2.30 Hz, 2H), 2.90 (m, 1H), 2.06 (m, 2H), 1.46-1.61 (m, 3H), 1.24 (d, J=6.92 Hz, 6H). LC/MS (ESI): calcd mass 448.3, found 449.2 (MH+).
67.1%	With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 14h;	c. N-[1-(6,7-Dimethoxy-quinazolin-4-yl]-piperidin-4-yl]-2-(4-isopropyl-phenyl)-acetamide To a mixture of 1-(6,7-dimethoxy-quinazolin-4-yl)-piperidin-4-ylamine trifluoroacetic acid salt (21 mg, 0.052 mmol), as prepared in the previous step, and <strong>[4476-28-2](4-isopropyl-phenyl)-acetic acid</strong> (10.1 mg, 0.052 mmol) in anhydrous THF (2 mL) was added HOBT (10.3 mg, 0.067 mmol), followed by HBTU (25.4 mg, 0.067 mmol) and DIEA (33.3 mg, 0.26 mmol). The suspension was stirred at room temperature for 14 h and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (4% MeOH/EtOAc as eluent) to afford the title compound as a white solid (15.5 mg, 67.1%). 1H NMR (300 MHz, CDCl3) delta 8.61 (s, 1H), 7.23 (s, 1H), 7.19 (m, 4H), 7.03 (s, 1H), 5.38 (d, J=6.69 Hz, 1H), 4.12 (m, 2H), 4.01 (s, 3H), 3.97 (s, 3H), 3.55 (s, 2H), 3.24 (td, J=12.65 and 2.30 Hz, 2H), 2.90 (m, 1H), 2.06 (m, 2H), 1.46-1.61 (m, 3H), 1.24 (d, J=6.92 Hz, 6H). LC/MS (ESI): calcd mass 448.3, found 449.2 (MH+).

Reference： [1]Patent: US2006/281771,2006,A1 .Location in patent: Page/Page column 54
[2]Patent: US2007/4763,2007,A1 .Location in patent: Page/Page column 40-41

50
[ 4476-28-2 ]
[ 1461-22-9 ]
[ 792971-32-5 ]

Reference： [1]Journal of Organometallic Chemistry,2004,vol. 689,p. 3301 - 3307

51
[ 4476-28-2 ]
[ 87-66-1 ]
[ 1145835-84-2 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,2009,vol. 73,p. 124 - 128

52
[ 4476-28-2 ]
[ 477219-29-7 ]
[ 122-03-2 ]

Reference： [1]Tetrahedron Letters,2009,vol. 50,p. 3321 - 3324

53
[ 4476-28-2 ]
[ 146689-61-4 ]
(4-isopropyl-phenyl)-acetic acid-(4-isopropyl-benzyl ester) [ No CAS ]

Reference： [1]Tetrahedron Letters,2009,vol. 50,p. 3321 - 3324

54
[ 4476-28-2 ]
[ 141-43-5 ]
(4-isopropyl-phenyl)-acetic acid-(2-hydroxy-ethylamide) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		The following compound of formula II wherein R2 is H and X is CO: is synthesized by conventional methods. Briefly, in synthesis the following steps are employed, as set forth in Scheme 5: To a solution of compound A and HOAt (1 equivalent) in dry N,N-dimethylformamide is added 1-(3-dimethylaminopropyl)-3-ethylcarbodimide hydrochloride (2 equivalent). After the mixture is stirred at room temperature for half an hour, ethanolamine (2 equivalent) is added. The reaction is continued for 16 hours. The reaction mixture is poured into water and extracted by EtOAc twice. The organic layer is washed by 1 N hydrochloric acid twice, 1 N sodium hydroxide twice, brine and dried over sodium sulfate. After evaporating the solvent the product B is purified on silica gel column with 10% methanol on methylene chloride.

Reference： [1]Patent: US7550602,2009,B1 .Location in patent: Page/Page column 34-35

55
[ 1255911-40-0 ]
[ 1255911-52-4 ]
[ 4476-28-2 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 6045 - 6048

56
[ 916730-87-5 ]
[ 4476-28-2 ]
1-[4-(6,7-dimethoxy-quinazolin-4-yl)-piperidin-1-yl]-2-(4-isopropyl-phenyl)-ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
31%		EXAMPLE 28; 1-[4-(6,7-Dimethoxy-quinazolin-4-yl)-piperidin-1-yl]-2-(4-isopropyl-phenyl)-ethanone; To a solution of <strong>[4476-28-2]4-isopropylphenylacetic acid</strong> (36 mg, 0.2 mmol) in anhydrous DCM (1 mL) was added PS-carbodiimide (100 mg, 0.3 mmol) and the mixture was shaken at rt for 15 min. Then, a solution of 6,7-dimethoxy-4-piperidin-4-yl-quinazoline (27.5 mg, 0.1 mmol), as prepared in Example 1d, in anhydrous DMF (1 mL) was added to the mixture and it was shaken overnight at rt. It was then filtered and the resin was washed with THF/DCM and the combined filtrate and washings were concentrated in vacuo. The crude product was purified by flash column chromatography (silica gel, 1% MeOH/DCM) to yield 13.4 mg (31%) of pure 1-[4-(6,7-dimethoxy-quinazolin-4-yl)-piperidin-1-yl]-2-(4-isopropyl-phenyl)-ethanone. 1H-NMR (300 MHz, CDCl3): delta 9.06 (s, 1H), 7.39 (s, 1H), 7.26 (s, 1H), 7.23-7.19 (m, 4H), 4.82 (d, 1H), 4.17-4.00 (m, 7H), 3.76 (m, 2H), 3.57 (m, 1H), 3.23 (m, 1H), 2.96-2.80 (m, 2H), 2.06-1.80 (m, 4H), 1.23 (d, 6H). LC/MS (ESI): calcd mass 433.2, found 434.4 (MH)+.

Reference： [1]Patent: US2006/281772,2006,A1 .Location in patent: Page/Page column 67

57
[ 4476-28-2 ]
[ 1267356-14-8 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7849 - 7861

58
[ 4476-28-2 ]
C₂₀H₂₁ClN₄O₂S [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7849 - 7861

59
[ 4476-28-2 ]
C₂₂H₂₆N₄O₄S [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7849 - 7861

60
[ 4476-28-2 ]
[ 1393813-59-6 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7849 - 7861

61
[ 4476-28-2 ]
diethyl 2-acetylamino-(2-(4-(2-chloroacetyl)phenethyl))malonate [ No CAS ]
diethyl 2-acetamido-2-(4-(2-(2-(4-isopropylphenyl)acetoxy)acetyl)phenethyl)malonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60.0%	With triethylamine; In acetonitrile; for 2h;Reflux;	General procedure: To a solution of 15 (6.4 mmol) in CH3CN (20 mL) was addedcarboxylic acid (14.7 mmol) and Et3N (13.4 mmol). The mixturewasheated to reflux for 2 h, then concentrated. The residue was diluted with CH2Cl2 (30 mL),washed with brine, dried over Na2SO4, filteredand concentrated. The residue was purified by silica gel flash columnchromatography (EtOAc/PE 1:1) to afford compound 16aes.The analytical data was in the supporting information.

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 85,p. 1 - 15

62
[ 4476-28-2 ]
methyl 4-((2-(2-(4-isopropylphenyl)acetamido)benzamido)methyl)benzoate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 10314 - 10328

63
[ 4476-28-2 ]
4-((2-(4-isopropylbenzyl)-4-oxoquinazolin-3(4H)-yl)methyl)benzoic acid [ No CAS ]
4-((2-(2-(4-isopropylphenyl)acetamido)benzamido)methyl)benzoic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 10314 - 10328

64
[ 4476-28-2 ]
4-((2-(4-isopropylbenzyl)-4-oxoquinazolin-3(4H)-yl)methyl)-N-(3-methoxypropyl)benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 10314 - 10328

65
[ 4476-28-2 ]
C₂₁H₂₇NO₂ [ No CAS ]

Reference： [1]ACS Chemical Neuroscience,2015,vol. 6,p. 599 - 614

66
[ 4476-28-2 ]
C₂₁H₂₅NO₂ [ No CAS ]

Reference： [1]ACS Chemical Neuroscience,2015,vol. 6,p. 599 - 614

67
[ 4476-28-2 ]
N-benzyl-2-(6,7-dimethoxy-1-[4-(propan-2-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide [ No CAS ]

Reference： [1]ACS Chemical Neuroscience,2015,vol. 6,p. 599 - 614

68
[ 4476-28-2 ]
5-(1-methyl-1H-pyrazol-4-yl)-2-(piperidin-4-yloxy)benzamide hydrochloride [ No CAS ]
5-(1-methyl-1H-pyrazol-4-yl)-2-[(1-[4-(propan-2-yl)phenyl]acetyl}piperidin-4-yl)oxy]benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 60℃; for 16h;	(To a 0.2M solution of compounds of formula (V) (500 uL, 100 umol) in DMF was added a 0.2Msolution of 5-(1 -methyl-i H-pyrazol-4-yl)-2-(piperidin-4-yloxy)benzamide hydrochloride(Preparation 71, 500 uL, 100 umol) in DMF followed by EDCI (48 mg, 250 umol), HOBt (20 mg, 150 umol) and DIPEA (43 uL, 250 umol). The reaction was shaken at 6000 for 16 hours. The reaction was concentrated in vacuo. The residue was dissolved in DMSO (1 mL) and purified using preparative HPLC using the Purification Method below:Preparative HPLC Method: XBRIDGE 50 x 19 mm, 5 um eluting with a gradient of between 10-70% acetonitrile in 0.1% ammonium hydroxide in water. Gradient time: 7 or 10 minutes, holdtime 1 minute, flow rate 20 mLlmin.LCMS QC:A: 0.05% formic acid in water; B: MeCNColumn: RESTEKC183Ox2.i mmx3umGradient: From 98% [A] and 2% [B] to 90% [A] and 10% [B] in 1.0 mm, further to 98% [B] in 2.0 mm and finally back to initial condition in 3.00 mm, 1.5 mL/min flow rateExamples 109-111 were prepared according to Library Protocol 5 using 5-(i-methyl-1H- pyrazol-4-yl)-2-(piperidin-4-yloxy)benzamide hydrochloride (Preparation 72) and compounds offormula (V).

Reference： [1]Patent: WO2015/92610,2015,A1 .Location in patent: Page/Page column 93; 94

69
[ 4476-28-2 ]
2-(2-(4-ethylpyridin-2-yl)-1H-imidazol-1-yl)acetohydrazide [ No CAS ]
2-(1-((5-(4-isopropylbenzyl)-1,3,4-oxadiazol-2-yl)methyl)-1H-imidazol-2-yl)-4-ethylpyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
67.8%	With trichlorophosphate;Reflux;	General procedure: To a mixture of 2-(2-(4-ethylpyridin-2-yl)-1H-imidazol-1-yl)acetohydrazide (3) (1 mmol) and respective carboxylic acids (1 mmol), phosphorous oxychloride (5 ml) was added and the reaction mixture was refluxed for 6-8 h. After the completion of the reaction the contents were cooled to room temperature and poured onto crushed ice. Neutralization by 5% sodium bicarbonate solution resulted in a precipitate, which was collected by filtration and dried. Further purificationwas done by recrystallization from a mixture of DCM/Methanol. 4.1.1.13 2-(1-((5-(4-Isopropylbenzyl)-1,3,4-oxadiazol-2-yl)methyl)-1H-imidazol-2-yl)-4-ethylpyridine (4j) Yield: 67.8%; mp: 175-177 C; Anal. Calcd for C23H25N5O: C, 71.29; H, 6.50; N, 18.07%; found: C, 71.55; H, 6.18; N, 18.25%; IR numax cm-1: 3080 (C-H stretch), 1620-1465 (C=N and C=C), 1042 (C-O-C), 1255 (C-O-C); 1H NMR (DMSO-d6) delta (ppm): 8.96-8.92 (d, 1H, Py), 7.80-7.74 (d, 1H, Py), 7.68-7.61 (d, 1H, Py), 7.46-7.40 (d, 1H, imidazole), 7.38-7.32 (d, 1H, imidazole ring), 7.28-6.98 (m, 4H, Ar), 4.82 (s, 2H, CH2), 3.65 (s, 2H, CH2), 3.10 (m, 1H), 2.62 (q, 2H, CH2), 1.32 (t, 3H, CH3), 1.25 (d, 6H, (CH3)2); 13C NMR (DMSO-d6) delta (ppm): 168.12, 166.17, 164.12, 163.39 (C=N), 156.17 150.13, 148.27, 129.20, 128.44, 126.20, 126.02, 124.18, 118.20, (Ar-C), 54.10, 39.11, 36.50, 32.12, 24.15, 14.28; ESI-MS m/z: [M+H]+ 388.21.

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 4172 - 4180

70
[ 4476-28-2 ]
[ 123-08-0 ]
4-[(E)-2-(4-isopropylphenyl)ethenyl]phenol [ No CAS ]

Reference： [1]MedChemComm,2015,vol. 6,p. 1513 - 1517

71
[ 4476-28-2 ]
isobutyl 5-{4-[(E)-2-(4-isopropylphenyl)vinyl]phenoxy}-2,2-dimethylpentanoate [ No CAS ]

Reference： [1]MedChemComm,2015,vol. 6,p. 1513 - 1517

72
[ 4476-28-2 ]
5-{4-[(E)-2-(4-isopropylphenyl)vinyl]phenoxy}-2,2-dimethylpentanoic acid [ No CAS ]

Reference： [1]MedChemComm,2015,vol. 6,p. 1513 - 1517

73
[ 4476-28-2 ]
[ 16851-56-2 ]
1-(2-(4-isopropylphenyl)acetyl)-N-methylindoline-2-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 7695 - 7706

74
[ 4476-28-2 ]
[ 16851-56-2 ]
C₂₀H₂₁NO₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 7695 - 7706

75
[ 4476-28-2 ]
6-((3-amino-1H-pyrazol-1-yl)methyl)-4-chloronicotinonitrile [ No CAS ]
[ 200731-31-3 ]
N-(1-((4-((3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxy)-5-cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-isopropylphenyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide;	Prepared according to general procedure 3 from 2-<strong>[4476-28-2](4-isopropylphenyl)acetic acid</strong> (407 mg, 2.29 mmol), 6-((3-amino-1 H-pyrazol-1-yl)methyl)-4-chloronicotinonitrile (534 mg, 2.29 mmol), HATU (1.30 g, 3.43 mmol), and DIPEA (1.96 mL, 11.4 mmol) in DMF (5 mL). The reaction is complete overnight. Purification by HPLC yields the title compound. LC-MS: tR = 0.82 min, MH+ = 494.18 (conditions 4). General procedure 3 for an amide coupling. Unless indicated otherwise, a mixture of the desired carboxylic acid (1 eq.), the desired amine (1.5 eq), N-methylmorpholine (4 eq.) and HBTU (2 eq.) in DMF (around 20 mL / eq.) is stirred until the reaction is complete (a few hours to overnight). Other bases, coupling reagents and / or solvents can be used as well, see experimental details. The solvents are removed under reduced pressure. An aq. work-up (basic and / or acidic) is optionally realized. The residue is purified by automated FC, or by HPLC, to yield the desired product. Alternatively, the product can be isolated by crystallization.

Reference： [1]Patent: WO2015/186056,2015,A1 .Location in patent: Page/Page column 85

76
[ 4476-28-2 ]
2-(4-fluorobenzyl)-2H-1,2,3-triazol-4-amine [ No CAS ]
N-[2-(4-fluoro-benzyl)-2H-[1,2,3]triazol-4-yl]-2-(4-isopropyl-phenyl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide;Alkaline conditions;	General procedure: General procedure for an amide coupling. Unless indicated otherwise, a mixture of the desired carboxylic acid (1 eq.), the desired amine (1 eq), N-methylmorpholine or DIPEA (5 eq.) and HATU or HBTU (1 eq.) in DMF (0.1 - 0.2 M) is stirred until the reaction is complete (1 h - overnight). The solvents are removed under reduced pressure. An aq. work-up (basic and / or acidic) is optionally realized. The residue is purified by automated FC, or by HPLC, to yield the desired product. Alternatively, the product can be isolated by crystallization.

Reference： [1]Patent: WO2016/41892,2016,A1 .Location in patent: Page/Page column 55

77
[ 771-61-9 ]
[ 4476-28-2 ]
pentafluorophenyl 2-(4-isopropylphenyl)acetate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5214 - 5217

78
[ 771-61-9 ]
[ 4476-28-2 ]
pentafluorophenyl 2-(4-isopropylphenyl)pent-4-enoate [ No CAS ]
pentafluorophenyl 2-(4-isopropylphenyl)pent-4-enoate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2016,vol. 138,p. 5214 - 5217

79
[ 4476-28-2 ]
[ 63194-80-9 ]
7-(4-isopropylphenyl)-8-(4-methoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-one [ No CAS ]
(7R,8S)-7-(4-isopropylphenyl)-8-(4-methoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-one [ No CAS ]
(7R,8S)-7-(4-isopropylphenyl)-8-(4-methoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2017,vol. 82,p. 1790 - 1795

80
[ 4476-28-2 ]
[ 1535-75-7 ]
2-(4-isopropylphenyl)-3-(methylthio)-N-(2-(trifluoromethoxy)phenyl)propanamide [ No CAS ]
2-(4-isopropylphenyl)-N-(2-(trifluoromethoxy)phenyl)acrylamide [ No CAS ]

Reference： [1]Tetrahedron,2017,vol. 73,p. 3463 - 3477

81
[ 4476-28-2 ]
[ 1535-75-7 ]
2-(4-isopropylphenyl)-N-[2-(trifluoromethoxy)phenyl]acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃;	General procedure: Acetamides (1a-1x, 1ab, 1ac and 1ba-1bc). To a solution of 2-phenylacetic acid (7.0mmol), 2-(trifluoromethoxy)aniline (7.7mmol) in anhydrous CH2Cl2 (25mL) were added EDCI (1.745g, 9.1mmol) and DMAP (256.6mg, 2.1mmol). The reaction mixture was stirred at room temperature overnight, diluted with HCl (1M) aqueous solution, and extracted with CH2Cl2 (3×25mL). The combined organic phase was washed with saturated NaHCO3 aqueous solution and brine, dried over anhydrous Na2SO4, and concentrated under vacuum. Purification by flash chromatography (Silica gel, petroleum ether: ethyl acetate=50: 1 as eluent) gave the corresponding 2-phenyl-N-[2-(trifluoromethoxy)phenyl]acetamide compound.

Reference： [1]Tetrahedron,2017,vol. 73,p. 3463 - 3477

82
[ 85-44-9 ]
[ 4476-28-2 ]
(Z)-3-(4-Isopropylbenzyliden)-3H-isobenzofuran-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium acetate; at 210 - 230℃; for 0.25h;Microwave irradiation;	General procedure: Phthalic anhydride (1.0 g, 6.75 mmol) and 2-(4-tert-butylphenyl)acetic acid (1d) (1.56 g, 8.10 mmol) were meltedand subsequently KOAc (66 mg, 0.68 mmol) was added.The mixture was heated under molecular weight (MW)irradiation (350 W) for 15 min in 1 min periods, untilchange of color, keeping the temperature between 210 and230 C. Then it was extracted with ethyl acetate and washedwith Na2CO3 10% and H2O until pH 7. Residue was purifiedby FC with silica gel (35-70 mesh) using hexane/EtOAc (97:3) as eluent to give 2d (79% yield), as a whitesolid, m.p. 109-110 C.

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 1682 - 1688

83
[ 4476-28-2 ]
4-(4-isopropylbenzyl)-2H-phthalazin-1-one [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 1682 - 1688

84
[ 4476-28-2 ]
2-(4-(4-isopropylbenzyl)phthalazin-1-ylamino)ethanol [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 1682 - 1688

85
[ 4476-28-2 ]
3-(4-(4-isopropylbenzyl)phthalazin-1-ylamino)propan-1-ol [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 1682 - 1688

86
[ 4476-28-2 ]
(1-(3,4-difluorobenzyl)-1H-pyrazol-3-yl)methanamine [ No CAS ]
N-((1-(3,4-difluorobenzyl)-1H-pyrazol-3-yl)methyl)-2-(4-isopropylphenyl)acetamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 9769 - 9789

87
[ 4476-28-2 ]
(rac)-1-(1-(3,4-difluorobenzyl)-1H-pyrazol-3-yl)ethan-1-amine [ No CAS ]
(rac)-N-(1-(1-(3,4-difluorobenzyl)-1H-pyrazol-3-yl)ethyl)-2-(4-isopropylphenyl)acetamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 9769 - 9789

88
[ 4476-28-2 ]
N-(1-benzyl-1H-pyrazol-3-yl)-2-(4-isopropylphenyl)acetamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 9769 - 9789

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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
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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. 4476-28-2 ] {[proInfo.proName]}

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[ 4476-28-2 ] Synthesis Path-Upstream 1~14

[ 4476-28-2 ] Synthesis Path-Downstream 1~88

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