[ CAS No. 15250-46-1 ] {[proInfo.proName]}

Name: 15250-46-1|Ethyl 2-(4-iodophenyl)acetate|95%
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Quality Control of [ 15250-46-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 15250-46-1 ]

Product Details of [ 15250-46-1 ]

CAS No. :	15250-46-1	MDL No. :	MFCD07779004
Formula :	C₁₀H₁₁IO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDJDSUNRSIVGMI-UHFFFAOYSA-N
M.W :	290.10	Pubchem ID :	14974990
Synonyms :

Calculated chemistry of [ 15250-46-1 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.83
TPSA :	26.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0795 mg/ml ; 0.000274 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.208 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0172 mg/ml ; 0.0000593 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

Safety of [ 15250-46-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 15250-46-1 ]

* 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 [ 15250-46-1 ]
Downstream synthetic route of [ 15250-46-1 ]

[ 15250-46-1 ] Synthesis Path-Upstream 1~1

1
[ 15250-46-1 ]
[ 73183-34-3 ]
[ 859169-20-3 ]

Reference： [1] Patent: US2011/124643, 2011, A1, . Location in patent: Page/Page column 16
[2] Patent: US2013/5724, 2013, A1, . Location in patent: Page/Page column 15

[ 15250-46-1 ] Synthesis Path-Downstream 1~82

1
[ 15250-46-1 ]
[ 105-58-8 ]
[ 92021-94-8 ]

Reference： [1]Journal of the American Chemical Society,1941,vol. 63,p. 2056,2058

4
[ 15250-46-1 ]
[ 274911-45-4 ]
[ 403508-26-9 ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 7991 - 7995

5
[ 14062-25-0 ]
[ 15250-46-1 ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 14844 - 14845

6
[ 5438-70-0 ]
[ 15250-46-1 ]

Yield	Reaction Conditions	Operation in experiment
65%		Ethyl 2-(4-aminophenyl)acetate (895 mg, 5 mmol), water (8 mL) and concentrated sulfuric acid (1.2 mL) were added in a 50 mL single-neck flask, and the mixture was cooled to 0?, then a solution of sodium nitrite (414 mg, 6 mmol) in water (2 mL) was added slowly. The reaction mixture was kept at 0? for 0.5 hours, then a cooled solution of potassium iodide (1.66 g, 10 mmol) in water (6 mL) was added, and the reaction was continued at 0? for 2.5 hours. The reaction mixture was extracted with ethyl acetate (3?50 mL), and the organic layers were combined, washed with 5% aqueous HCl (2?20 mL) and then with saturated sodium bisulfite (2?50 mL), dried over anhydrous sodium sulfate, and filtered. The filtrate was concentrated in vacuo to remove the solvent, and the residue was separated by a silica gel column (petroleum ether: ethyl acetate =10:1-1:1) to give a product (white solid, 942 mg), with a yield of 65%, which was used for the next step directly.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733
[2]Patent: EP3581561,2019,A1 .Location in patent: Paragraph 0122-0123

7
[ 15250-46-1 ]
[ 109-94-4 ]
[ 859168-30-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

8
[ 64-17-5 ]
[ 1798-06-7 ]
[ 15250-46-1 ]

Yield	Reaction Conditions	Operation in experiment
96%	With sulfuric acid; for 7h;Heating / reflux;	1. 25 ml (0. 023 mol) of concentrated sulphuric acid are added dropwise to a mixture of 6. 14 g (0. 023 mol) of 4-iodophenylacetic acid in 50 ml of ethanol. The reaction medium is then heated under reflux for 7 h, and then concentrated in a rotary evaporator under vacuum. Water is added to the residue obtained. The solution is neutralized by adding sodium bicarbonate. The desired product is extracted by adding ethyl ether. The organic phase is washed with water, dried over magnesium sulphate and concentrated in a rotary evaporator. The product is purified by filtration on a silica column, eluted with a dichloromethane 8/heptane 2 mixture. After evaporation of the solvents, 6. 2 G (96%) of the expected compound are recovered in the form of a colourless oil.
90%	With sulfuric acid;Heating / reflux; Neat (no solvent);	[4-IODOPHENYLACETIC] acid (3 g), ethanol (20 mL) and conc. [H2SO4] (5 mL) were refluxed overnight. Ca. 15 mL ethanol was then evaporated, the residue was extracted with dichloromethane (3 x 100 mL), the combined organic extracts were washed with sat. aq. [NAHCO3,] dried over [NA2S04] and evaporated in vacuo to afford 2.97 g (90 %) of 121JP58 as a yellow oil. Characterization Data [: 1H-NMR (CDC13) ] 7.62 (d, 2H, J= 8.4), 7.02 (d, 2H, J = 8.4), 4.07 (q, 2 H, [J=] 7.0), 3.59 (s, 2H), 1.12 (t, 3H, [J=] 7.0).
43%	With sulfuric acid;Reflux; Inert atmosphere;	To a solution of A (50 g, 0.2 mol, 1 .Oeq) in EtOH (200m1, 2.Omol, 10.0 eq) was added catalytic H2S04 and the reaction heated at ref lux under N2 overnight. The mixture was diluted with 250 mL water and extracted with 2x1 50 mL EtOAc. The combined organic fractions were concentrated and purified by column chromatography (EtOAc: PE1 :50 to 1:10) to give the title compound (24 g, 43%) as a colorless solid.

With hydrogenchloride; for 16h;Reflux;

A solution of 2f1 (Lancaster; 4.54 g, 17.3 mmol) and concentrated HCI in EtOH (100 mL) is heated to reflux for 16 h. The cooled mixture is concentrated under reduced pressure and the residue diluted with EtOAc. The solution is washed with aqueous saturated NaHC03 solution, water and brine, dried (MgS04), filtered and concentrated under reduced pressure. The resulting ethyl ester is transformed into compound 2f2 using the procedure described in step 1 of example 2c.

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7153 - 7165
[2]Patent: WO2004/71504,2004,A1 .Location in patent: Page/Page column 31
[3]Patent: WO2004/808,2003,A2 .Location in patent: Page 86
[4]Patent: WO2018/28,2018,A1 .Location in patent: Page/Page column 30
[5]Patent: WO2011/100838,2011,A1 .Location in patent: Page/Page column 36

9
[ 15250-46-1 ]
[ 15250-48-3 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7153 - 7165

10
[ 15250-46-1 ]
[ 869347-32-0 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7153 - 7165

11
[ 15250-46-1 ]
[ 869347-42-2 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7153 - 7165

12
[ 15250-46-1 ]
5-ethyl-5-(4-iodo-phenyl)-6-oxa-10b-aza-benzo[e]azulen-4-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7153 - 7165

13
[ 15250-46-1 ]
[ 869347-37-5 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7153 - 7165

14
[ 15250-46-1 ]
[ 259542-81-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

15
[ 15250-46-1 ]
[ 859169-06-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

16
[ 15250-46-1 ]
N-{4-[4-(3,6-dihydro-2H-pyran-4-yl)-phenyl]-5-oxo-5H-isoxazol-2-ylmethyl}-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

17
[ 15250-46-1 ]
[ 859169-10-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

18
[ 15250-46-1 ]
N-{5-oxo-4-[4-(1-oxo-1,2,3,6-tetrahydro-1λ⁴-thiopyran-4-yl)-phenyl]-5H-isoxazol-2-ylmethyl}-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

19
[ 15250-46-1 ]
N-{4-[4-(1,1-dioxo-1,2,3,6-tetrahydro-1λ⁶-thiopyran-4-yl)-phenyl]-5-oxo-5H-isoxazol-2-ylmethyl}-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

20
[ 15250-46-1 ]
N-{4-[4-(1-acetyl-1,2,3,6-tetrahydro-pyridin-4-yl)-phenyl]-5-oxo-5H-isoxazol-2-ylmethyl}-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

21
[ 15250-46-1 ]
N-{4-[4-(1-hydroxyacetyl-1,2,3,6-tetrahydro-pyridin-4-yl)-phenyl]-5-oxo-5H-isoxazol-2-ylmethyl}-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

22
[ 15250-46-1 ]
N-{4-[4-(1-carbamimidoyl-1,2,3,6-tetrahydro-pyridin-4-yl)-phenyl]-5-oxo-5H-isoxazol-2-ylmethyl}-acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

23
[ 15250-46-1 ]
2,2-dimethyl-propionic acid 4-{4-[2-(acetylamino-methyl)-5-oxo-2,5-dihydro-isoxazol-4-yl]-phenyl}-3,6-dihydro-2H-pyridin-1-yl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

24
[ 15250-46-1 ]
[ 877208-31-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2728 - 2733

25
[ 15250-46-1 ]
3-(3,6-di-tert-butyl-2,7-dimethoxy-naphthalen-1-yl)-2-(4-iodo-phenyl)-propionic acid [ No CAS ]

Reference： [1]Tetrahedron Letters,2001,vol. 42,p. 7991 - 7995

26
[ 15250-46-1 ]
[ 22948-02-3 ]
ethyl [4-(3-aminophenylsulphanyl)phenyl]acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With borohydride polymer supported AMBERLITEE IRA400 resin;bis(bipyridine)nickel(II) bromide; In tetrahydrofuran; ethanol; at 20℃; for 15h;Heating / reflux;	A solution of 3-AMINOTHIOPHENOL (2 g, 0. 016 mol) in 30 ml of THF is added over a mixture of borohydride polymer supported AMBERLITEE IRA400 resin (2. 5 mmol/g) (Aldrich : 32864-2) (16. 2 G, 0. 04 MOL), bis (bipyridine) nickel (II) bromide (150 mg) (Organometallics 1985, 4, 657-661) and ethyl 4-iodophenylacetate (3g, 0. 011 mol) in ethanol (120ML). The mixture is stirred under reflux for 3 h and 12 h at room temperature. The reaction medium is filtered and the filtrate concentrated in a rotary evaporator under vacuum. The product is purified by chromatography on a silica column (DICHLOROMETHANE 5/ heptane 5). After evaporation of the solvents, the expected compound 2. 2 G (70%), is isolated in the form of a yellow oil. 'H NMR (CDCI3, 400 MHz) : 1. 28 (3H, t), 3. 61 (2H, s), 4. 18 (2H, q), 6. 57 (1H, Ar, d), 6. 66 (1H, Ar, s), 6. 75 (1H, Ar, d), 7. 09 (1H, Ar, t), 7. 23 (2H, Ar, d), 7. 335 (2H, Ar, d).

Reference： [1]Patent: WO2004/71504,2004,A1 .Location in patent: Page/Page column 31-32

27
[ 660867-80-1 ]
[ 15250-46-1 ]
[ 1243245-68-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; toluene; at 90℃; for 10h;Inert atmosphere; Sealed tube;	To a sealed tube were added 2-methyl-4-(4,4,5,5-tetramethyl- 1,3,2- dioxaborolan-2-yl)pyridine (2.2g, 10 mmol), ethyl 2- (4-iodophenyl) acetate 26-1 (2.9 g, 10 mmol), Pd(PPh3)4 (0.231g, 0.2 mmol), toluene (30 mL), ethanol (10 mL) and 2M Na2CO3 (10 mL). The reaction mixture was flushed with nitrogen and stirred at 90C for 10 hours. After cooled down to room temperature, the reaction mixture was diluted into 200 mL ethyl acetate and washed with saturated sodium bicarbonate solution and then brine. The organic phase was dried over Na2SO4 and then taken to dryness by rotary evaporation. The crude product was purified by silica gel flash chromatography, eluted with 50% ethyl acetate in hexane to give ethyl 2-(4-(2- methylpyridin-4-yl)phenyl)acetate 26-2 as an oil. MS m/z 256.1 (M + 1).

Reference： [1]Patent: WO2010/101849,2010,A1 .Location in patent: Page/Page column 44-45

28
[ 15250-46-1 ]
[ 73183-34-3 ]
[ 859169-20-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In dimethyl sulfoxide; at 55℃; for 1.5h;Inert atmosphere;	A mixture of 9.5 g (32.8 mmol) of ethyl (4-iodophenyl)acetate and 9.16 g (36.1 mmol) of bispinacolatodiborane dissolved in anhydrous dimethyl sulfoxide (65 ml) is degassed with argon for 15 minutes, 27.8 g (98.4 mmol) of potassium acetate and 1.34 g (1.64 mmol) of dichloro(phosphinoferrocene)palladium are then added and the reaction mixture is heated at 55 C. for 1 hour 30 minutes under argon. The reaction mixture is diluted with 220 ml of ethyl acetate, and the organic phase is then washed three times with water (200 ml) and then dried over Na2SO4 and concentrated under reduced pressure. 10.8 g of compound are obtained in the form of an impure brown oil, but are used in this form in the following step. MH+: 291.2 (tr: 9.4 min., condition 1)
	With potassium acetate;palladium dichloro(phosphinoferrocene); In dimethyl sulfoxide; at 55℃; for 1.5h;Inert atmosphere;	2.1/ethyl [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate; A mixture of 9.5 g (33 mmol) of (4-iodo-phenyl)-ethyl acetate and of 9.2 g (36 mmol) of bispinacolatodiborane in solution in anhydrous dimethylsulphoxide (65 ml) is degassed with argon for 15 minutes, then 28 g (98 mmol) of potassium acetate and 1.34 g (1.6 mmol) of palladium dichloro(phosphinoferrocene) are added and the reaction mixture is heated at 55 C. for 1.5 h under argon. The reaction mixture is diluted with 220 ml of ethyl acetate, then the organic phase is washed three times with water (200 ml), then dried over Na2SO4, and concentrated under reduced pressure. 11 g of compound is obtained in the form of a brown oil, but is used as it is in the next stage. MH+: 291.2 (Tr: 9.4 min, condition 1)

Reference： [1]Patent: US2011/124643,2011,A1 .Location in patent: Page/Page column 16
[2]Patent: US2013/5724,2013,A1 .Location in patent: Page/Page column 15

29
[ 15250-46-1 ]
[ 1204651-82-0 ]

Reference： [1]Patent: US2011/124643,2011,A1

30
[ 15250-46-1 ]
[ 1204651-66-0 ]

Reference： [1]Patent: US2011/124643,2011,A1

31
[ 15250-46-1 ]
[ 1204651-88-6 ]

Reference： [1]Patent: US2011/124643,2011,A1

32
[ 15250-46-1 ]
[ 1204651-56-8 ]

Reference： [1]Patent: US2011/124643,2011,A1

33
[ 15250-46-1 ]
[ 1204651-57-9 ]

Reference： [1]Patent: US2011/124643,2011,A1

34
[ 15250-46-1 ]
2-amino-1-ethyl-7-{4-[2-([(2S)-1-ethyl-4,4-difluoropyrrolidin-2-yl]methyl}-amino)-2-oxoethyl]phenyl}-N-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: US2011/124643,2011,A1

35
[ 15250-46-1 ]
2-amino-1-ethyl-7-{4-[2-([(2S,4R)-1-ethyl-4-fluoropyrrolidin-2-yl]methyl}-amino)-2-oxoethyl]phenyl}-N-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: US2011/124643,2011,A1

36
[ 15250-46-1 ]
2-amino-1-ethyl-N-methyl-7-{4-[2-([4-(1-methylethyl)morpholin-3-yl]-methyl}amino)-2-oxoethyl]phenyl}-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: US2011/124643,2011,A1

37
[ 15250-46-1 ]
[ 1204651-65-9 ]

Reference： [1]Patent: US2011/124643,2011,A1

38
[ 623-73-4 ]
[ 1338250-05-7 ]
[ 15250-46-1 ]

Yield	Reaction Conditions	Operation in experiment
85%		General procedure: KF (58.1 mg, 1.0 mmol) and Me3SiCF3 (148 μL, 1.25 mmol) were added to a solution of boronate 1 (1.0 mmol) in 1,2-DME (1.5 mL), and the mixture stirred overnight at room temperature. The mixture was cooled to -20 C, TMSCl (128 μL, 1.0 mmol) was added, and the temperature was allowed to warm to -10 C over 20 min. The mixture was again cooled to -20 C, MeOH (45 μL, 1.1 mmol) and EDA (116 μL, 1.1 mmol) were added, and the temperature was allowed to warm to 0 C over 1 h. The cooling bath was removed, and the mixture was stirred for an additional 1 h at room temperature. For the work-up, H2O (5 mL) was added with stirring, and the organic phase was extracted with hexanes (3 × 3 mL). The combined organic extracts were filtered through Na2SO4, concentrated, and the residue flash chromatographed on silica gel.

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 5259 - 5263

39
[ 5122-99-6 ]
[ 15250-46-1 ]

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 5259 - 5263

40
[ 15250-46-1 ]
[ 1066-54-2 ]
[ 1346570-22-6 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine;bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In dimethyl sulfoxide; at 22 - 26℃;	Step 1 : Ethyl {4-[(trimethylsilyl)ethynyl]phenyl }acetate:To a well stirred solution of <strong>[15250-46-1]ethyl (4-iodophenyl)acetate</strong> (5.5 g, 1 8.96 mmol) in DM'SO (40 ml) were added dichlorobis(triphenylphosphine) palladium (11) ( 1 33 mg, 0.1 8 mmol). copper iodide ( 1 08 mg, 0.568 mmol), triethylamine (3.95 ml, 2.844 mmol) and ethynyltrimethyl silane (2.04 g, 20.85 mmol) and the reaction was stirred at room temperature overnight. The reaction mixture was diluted with water ( 1 00 ml) and ethyl acetate (300 ml), given charcoal treatment and filtered. The organic layer was washed with water (2 x 100 ml), brine (50 ml), dried and concentrated to yield 5 g of the product; NMR (300 MHz, CDC13) δ 0.24 (s, 9H), 1.21 - 1 .27 (m, 3H)5 3.59 (s, 2H), 4.14 (q, J = 6.9 Hz, 2H), 7.03 (d, J = 8.4 Hz, 1 H), 7.25 (d, J = 7.8 Hz, 1 H), 7.4 1 (d, J - 8.4 Hz, 1 H), 7.64 (d, J = 7.8 Hz, 1 H).

Reference： [1]Patent: WO2011/138657,2011,A1 .Location in patent: Page/Page column 66

41
[ 15250-46-1 ]
[ 87356-23-8 ]

Reference： [1]Patent: WO2011/138657,2011,A1

42
[ 15250-46-1 ]
[ 1346570-23-7 ]

Reference： [1]Patent: WO2011/138657,2011,A1

43
[ 15250-46-1 ]
[ 1346570-24-8 ]

Reference： [1]Patent: WO2011/138657,2011,A1

44
[ 15250-46-1 ]
[ 1346570-25-9 ]

Reference： [1]Patent: WO2011/138657,2011,A1

45
[ 15250-46-1 ]
[ 1346570-21-5 ]

Reference： [1]Patent: WO2011/138657,2011,A1

46
[ 15250-46-1 ]
[ 105-36-2 ]
[ 1360075-89-3 ]

Reference： [1]ACS Combinatorial Science,2012,vol. 14,p. 218 - 223

47
[ 15250-46-1 ]
[ 1308917-77-2 ]

Reference： [1]Patent: US2013/5724,2013,A1
[2]Patent: US2013/5724,2013,A1

48
[ 15250-46-1 ]
[ 1308917-80-7 ]

Reference： [1]Patent: US2013/5724,2013,A1
[2]Patent: US2013/5724,2013,A1

49
[ 15250-46-1 ]
[ 1308917-78-3 ]

Reference： [1]Patent: US2013/5724,2013,A1

50
[ 15250-46-1 ]
2-{4-[7-amino-8-ethyl-6-(1H-imidazol-2-yl)-5-oxo-5,8-dihydro-[1,8]naphthyridin-2-yl]-phenyl}-N-(4-cyclopropyl-morpholin-3-ylmethyl)-acetamide hydrochloride [ No CAS ]

Reference： [1]Patent: US2013/5724,2013,A1
[2]Patent: US2013/5724,2013,A1

51
[ 15250-46-1 ]
[ 71-43-2 ]
[ 14062-23-8 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 2111 - 2113

52
[ 15250-46-1 ]
[ 1046832-21-6 ]
C₁₅H₁₈N₂O₂ [ No CAS ]

Reference： [1]ChemSusChem,2015,vol. 8,p. 123 - 130

53
[ 15250-46-1 ]
[ 76003-29-7 ]
C₁₉H₂₆N₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
385 mg	With potassium phosphate; copper(l) iodide; N,N`-dimethylethylenediamine; In toluene; at 80℃;	(1) Compound 1 (414 mg), Compound 2 (500 mg), copper (I) iodide (16 mg), N,N'-dimethylethylenediamine (19 μL) and potassium phosphate (868 mg) were added to toluene (2.3 mL), and the mixture was stirred at 80 C overnight. The reaction solution was cooled and subsequently filtered through Celite, and the filtrate was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography (n-hexane:ethyl acetate = 67:33 to 38:62) to obtain Compound 3 (385 mg). MS (m/z): 363 [M+H]+

Reference： [1]Patent: EP2862856,2015,A1 .Location in patent: Paragraph 0559; 0560

54
[ 5122-99-6 ]
[ 623-33-6 ]
[ 15250-46-1 ]

Reference： [1]Angewandte Chemie - International Edition,2014,vol. 53,p. 10510 - 10514
Angew. Chem.,2014,vol. 126,p. 10678 - 10682,5

55
[ 15250-46-1 ]
[ 1369625-74-0 ]
C₂₀H₂₈N₂O₂Si [ No CAS ]

Reference： [1]Chemistry - A European Journal,2016,vol. 22,p. 11201 - 11204
[2]Angewandte Chemie - International Edition,2017,vol. 56,p. 3191 - 3195
Angew. Chem.,2017,vol. 129,p. 3239 - 3243,5

56
[ 15250-46-1 ]
[ 1369625-74-0 ]
C₂₄H₂₈F₆N₂O₄Si [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 3191 - 3195
Angew. Chem.,2017,vol. 129,p. 3239 - 3243,5

57
[ 15250-46-1 ]
[ 3048-52-0 ]
C₄₂H₄₂O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With palladium diacetate; triethylamine; In N,N-dimethyl-formamide; at 100℃; for 17h;Inert atmosphere;	[00155] A suspension of compound 6 (4.13g, 26.5mmol), <strong>[15250-46-1]ethyl 2-(4-iodophenyl)acetate</strong> (compound 9) (28.0g, 95.3mmol), Pd(OAc)2 (0.59g, 2.65mmol), and EN (27. Og, 0.27mol) in 150ml_ dry DMF was heated at 100C under a nitrogen atmosphere for 17h. The reaction was cooled to room temperature and diluted with water (500ml_). The pH of the aqueous solution was adjusted to 1 by addition of 2M HCI and the aqueous layer extracted with ethyl acetate (4 x 300ml_). The combined organic extracts were washed with water (3 x 500ml_) and brine (500ml_), dried using Na2S04 and concentrated to give a crude product, which was purified by column chromatography (petroleum ether/ethyl acetate 6:1 to 3:1 ), illustrated below, to provide compound 13 (10.3g, 42%) as a yellow solid.

Reference： [1]Patent: WO2017/27933,2017,A1 .Location in patent: Paragraph 0155

58
[ 15250-46-1 ]
[ 3048-52-0 ]
C₃₂H₃₂O₄ [ No CAS ]

Reference： [1]Patent: WO2018/28,2018,A1 .Location in patent: Page/Page column 31

59
[ 15250-46-1 ]
C₄₁H₄₃NO₄ [ No CAS ]

Reference： [1]Patent: WO2018/28,2018,A1

60
[ 15250-46-1 ]
C₃₇H₃₅NO₄ [ No CAS ]

Reference： [1]Patent: WO2018/28,2018,A1

61
[ 15250-46-1 ]
C₃₇H₃₆N₂O₃ [ No CAS ]
C₃₇H₃₇N₃O₂ [ No CAS ]

Reference： [1]Patent: WO2018/28,2018,A1

62
[ 15250-46-1 ]
2-(4-(dimethylphosphoryl)phenyl)acetic acid [ No CAS ]

Reference： [1]Patent: EP3581561,2019,A1

63
[ 15250-46-1 ]
N-(2,6-dichloro-3’-cyano-4’-isobutyl-[1,1’-biphenyl]-4-yl)-2-(4-(dimethylphosphoryl)phenyl)acetamide [ No CAS ]

Reference： [1]Patent: EP3581561,2019,A1

64
[ 15250-46-1 ]
[ 7211-39-4 ]
ethyl 2-(4-(dimethylphosphoryl)phenyl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
200 mg	With triethylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; bis(dibenzylideneacetone)-palladium(0); In 1,4-dioxane; at 20℃; for 2h;	Ethyl 2-(4-iodophenyl)acetate (290 mg, 1 mmol), dimethylphosphine oxide (156 mg, 2 mmol), Pd2(dba)3 (4.5 mg, 0.005 mmol), Xantphos (5.8 mg, 0.01 mmol), triethylamine (303 mg, 3 mmol) and 1,4-dioxane (5 mL) were added in a 25 mL single-neck flask, and the mixture was reacted at room temperature for 2 hours. Then solvent was removed in vacuo, and the crude product was separated by a silica gel column (petroleum ether: ethyl acetate =10:1-1:1) to give a product (oil, 200 mg), with a yield of 83.3. MS (ESI) m/z: 241(M+1).

Reference： [1]Patent: EP3581561,2019,A1 .Location in patent: Paragraph 0122; 0124

65
[ 110-52-1 ]
[ 15250-46-1 ]
ethyl 1-(4-iodophenyl)cyclopentanecarboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.74 g		Under a nitrogen atmosphere, a suspension of sodium hydride (purity >55%, 1.13 g)in N,N-dimethylformamide (50.0 mL)was ice-cooled, <strong>[15250-46-1]ethyl (4-iodophenyl)acetate</strong> (3.00 g)and 18-Crown-6 ether (0.273 g)were added and stirred at room temperature for 30 minutes, and then the suspension was ice-cooled again, and 1,4-dibromobutane (1.34 mL)was added and stirred at room temperature overnight. Water was added to the reaction solution, and the mixture was extracted with diethyl ether three times, and the organic layer was washed with saturated brine and then dried over anhydrous sodium sulfate. After filtration and concentration under reduced pressure, the residue obtained was purified by silica gel column chromatography (hexane/ethyl acetate)to obtain the title compound (1.74 g)as a solid. 1H-NMR (CDCl3)δ: 1.15 (3H, t, J = 7.1 Hz), 1.68-1.76 (4H, m), 1.81-1.88 (2H, m), 2.59-2.65 (2H, m), 4.06 (2H, q, J = 7.1 Hz), 7.11 (2H, d, J = 8.5 Hz), 7.62 (2H, d, J = 8.5 Hz). MS (m/z): 345 (M+H)+.

Reference： [1]Patent: EP3643703,2020,A1 .Location in patent: Paragraph 0341; 0342

66
[ 15250-46-1 ]
1-(4-Iodo-phenyl)-cyclopentanecarbonyl chloride [ No CAS ]

Reference： [1]Patent: EP3643703,2020,A1

67
[ 15250-46-1 ]
[ 135569-28-7 ]

Reference： [1]Patent: EP3643703,2020,A1

68
[ 15250-46-1 ]
tert-butyl 4-[(1-[1-(4-iodophenyl)cyclopentyl]carbonyl}-D-prolyl)amino]-1H-indazole-1-carboxylate [ No CAS ]

Reference： [1]Patent: EP3643703,2020,A1

69
[ 15250-46-1 ]
tert-butyl 4-[1-({1-[4-(methoxycarbonyl)phenyl]cyclopentyl}carbonyl)-D-prolyl]amino}-1H-indazole-1-carboxylate [ No CAS ]

Reference： [1]Patent: EP3643703,2020,A1

70
[ 15250-46-1 ]
methyl 4-(1-[(2R)-2-(1H-indazol-4-ylcarbamoyl)pyrrolidin-1-yl]carbonyl}cyclopentyl)benzoate [ No CAS ]

Reference： [1]Patent: EP3643703,2020,A1

71
[ 15250-46-1 ]
4-(1-[(2R)-2-(1H-indazol-4-ylcarbamoyl)pyrrolidin-1-yl]carbonyl}cyclopentyl)benzoic acid [ No CAS ]

Reference： [1]Patent: EP3643703,2020,A1

72
[ 15250-46-1 ]
ethyl 2-diazo-2-(4-iodophenyl)acetate [ No CAS ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 4165 - 4173

73
[ 15250-46-1 ]
ethyl 2-(4-acetylphenyl)-2-(4-iodophenyl)acetate [ No CAS ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 4165 - 4173

74
[ 15250-46-1 ]
C₅H₃BrN₄ [ No CAS ]
C₁₅H₁₃BrN₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46%	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; at 65 - 90℃;Inert atmosphere;	Under nitrogen protection, compound 20 (500 mg, 2.53 mmol), compound 21 (750 mg, 3.79 mmol), Pd2(dba)3(116 mg, 0.13mmol), Xantphos (295 mg, 0.51mmol), Cs2CO3(2.5g, 7.58 mmol) The toluene (5 ml) solution was heated to 65 - 90 C for 8 - 12h until TLC monitoring reaction display compound 20 was completely consumed, the reaction mixture was cooled to room temperature, ethyl acetate (30mL×3) was extracted, and organic phase was washed with water and brine, dried over anhydrous Na.2SO4The crude product was obtained by drying and evaporated to give the product 22 (415 mg, yield: 46%).

Reference： [1]Patent: CN112778294,2021,A .Location in patent: Paragraph 0175-0177

75
[ 15250-46-1 ]
C₂₀H₁₉BrN₆O₂ [ No CAS ]

Reference： [1]Patent: CN112778294,2021,A

76
[ 15250-46-1 ]
C₁₃H₉BrN₄O₂ [ No CAS ]

Reference： [1]Patent: CN112778294,2021,A

77
[ 15250-46-1 ]
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-{4-[2-(1-methyl-1H-pyrazol-4-yl)-7H-purin-7-yl]phenyl}acetamide [ No CAS ]

Reference： [1]Patent: CN112778294,2021,A

78
[ 15250-46-1 ]
[ 1066-54-2 ]
[ 87356-23-8 ]

Yield	Reaction Conditions	Operation in experiment
49%		To a round bottom flask was added <strong>[15250-46-1]ethyl 2-(4-iodophenyl)acetate</strong> (1.25 mL, 6.90 mmol), bis(triphenylphosphine) Palladium dichloride (28 mg, 0.40 mmol), copper(I) iodide (7.5 mg, 0.40 mmol) and 10 mL of di -isopropyl amine. The mixture was then dissolved in 20 mL of THF and degassed with nitrogen. TMS-acetylene (0.94 mL, 7.65 mmol) was added to the solution, and stirred overnight at room temperature. The solvent and excess base was removed in vacuo and filtered through celite, rinsing with methanol. The methanol was removed in vacuo and the crude oil was dissolved in THF. To the solution was added 7 mL of 1M TBAF in THF. The reaction mixture was stirred overnight to give the title compound (633 mg, 49%). LC-MS: m/z 188.1 (MH)+.
49%		To a round bottom flask was added <strong>[15250-46-1]ethyl 2-(4-iodophenyl)acetate</strong> (1.25 mL, 6.90 mmol), bis(triphenylphosphine) Palladium dichloride (28 mg, 0.40 mmol), copper(I) iodide (7.5 mg, 0.40 mmol) and 10 mL of di -isopropyl amine. The mixture was then dissolved in 20 mL of THF and degassed with nitrogen. TMS-acetylene (0.94 mL, 7.65 mmol) was added to the solution, and stirred overnight at room temperature. The solvent and excess base was removed in vacuo and filtered through celite, rinsing with methanol. The methanol was removed in vacuo and the crude oil was dissolved in THF. To the solution was added 7 mL of 1M TBAF in THF. The reaction mixture was stirred overnight to give the title compound (633 mg, 49%). LC-MS: m/z 188.1 (MH)+.

Reference： [1]Patent: WO2021/252505,2021,A1 .Location in patent: Paragraph 0136
[2]Patent: WO2021/252505,2021,A1 .Location in patent: Paragraph 0136

79
[ 15250-46-1 ]
2-[4-(3-[(tert-butoxy)carbonyl]amino}prop-1-yn-1-yl)phenyl]acetic acid [ No CAS ]

Reference： [1]Patent: WO2021/252505,2021,A1

80
[ 15250-46-1 ]
[ 132691-31-7 ]

Reference： [1]Patent: WO2021/252505,2021,A1

81
[ 15250-46-1 ]
2-(4-ethynylphenyl)acetic acid [ No CAS ]

Reference： [1]Patent: WO2021/252505,2021,A1

82
[ 15250-46-1 ]
[ 92136-39-5 ]
ethyl 2-[4-(3-[(tert-butoxy)carbonyl]amino}prop-1-yn-1-yl)phenyl]acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46%	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine; In tetrahydrofuran; at 20℃;Inert atmosphere; Sealed tube;	Ethyl 2-(4-iodophenyl)acetate (1.25 mL, 6.90 mmol), tert-butyl N-(prop-2-yn-1-yl)carbamate (1.17 g, 7.59 mmol), bis(triphenylphosphine) palladium dichloride (245 mg, 0.35 mmol), and copper iodide (66 mg, 0.35 mmol) was dissolved in 10 mL of anhydrous THF, sealed with a septum, and degassed with nitrogen for 20 minutes. To the reaction mixture was added 5 mL of di-isopropyl amine. The mixture was allowed to stir at room temp overnight. The solvent was removed in vacuo, and the reaction mixture was filtered through celite, rinsing with methanol. The methanol was removed in vacuo and the remaining oil was extracted with ethyl acetate, rinsing twice with water and once with brine. The organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo. The remaining oil was purified via Normal Phase flash chromatography (0-35% Ethyl Acetate/Hexanes) to give the title compound (1.00 g, 46%). LC-MS: m/z 317.2 (MH)+.
46%	With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine; In tetrahydrofuran; at 20℃;Inert atmosphere; Sealed tube;	Ethyl 2-(4-iodophenyl)acetate (1.25 mL, 6.90 mmol), tert-butyl N-(prop-2-yn-1-yl)carbamate (1.17 g, 7.59 mmol), bis(triphenylphosphine) palladium dichloride (245 mg, 0.35 mmol), and copper iodide (66 mg, 0.35 mmol) was dissolved in 10 mL of anhydrous THF, sealed with a septum, and degassed with nitrogen for 20 minutes. To the reaction mixture was added 5 mL of di-isopropyl amine. The mixture was allowed to stir at room temp overnight. The solvent was removed in vacuo, and the reaction mixture was filtered through celite, rinsing with methanol. The methanol was removed in vacuo and the remaining oil was extracted with ethyl acetate, rinsing twice with water and once with brine. The organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo. The remaining oil was purified via Normal Phase flash chromatography (0-35% Ethyl Acetate/Hexanes) to give the title compound (1.00 g, 46%). LC-MS: m/z 317.2 (MH)+.

Reference： [1]Patent: WO2021/252505,2021,A1 .Location in patent: Paragraph 0119
[2]Patent: WO2021/252505,2021,A1 .Location in patent: Paragraph 0119

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
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H228	Flammable solid
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H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 15250-46-1 ] {[proInfo.proName]}

Quality Control of [ 15250-46-1 ]

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Product Details of [ 15250-46-1 ]

Calculated chemistry of [ 15250-46-1 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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Application In Synthesis of [ 15250-46-1 ]

[ 15250-46-1 ] Synthesis Path-Upstream 1~1

[ 15250-46-1 ] Synthesis Path-Downstream 1~82

Related Functional Groups of [ 15250-46-1 ]

Aryls

Esters

Iodides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
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