[ CAS No. 478375-40-5 ] {[proInfo.proName]}

Name: 478375-40-5|Methyl 3-bromo-5-methylbenzoate|97%
Brand: Ambeed
SKU: A199774
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Quality Control of [ 478375-40-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 478375-40-5 ]

Product Details of [ 478375-40-5 ]

CAS No. :	478375-40-5	MDL No. :	MFCD11007827
Formula :	C₉H₉BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAOZBFUAVJUPED-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	22613903
Synonyms :

Calculated chemistry of [ 478375-40-5 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.39
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.12 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.209 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0436 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Safety of [ 478375-40-5 ]

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

Application In Synthesis of [ 478375-40-5 ]

* 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.

Upstream synthesis route of [ 478375-40-5 ]
Downstream synthetic route of [ 478375-40-5 ]

[ 478375-40-5 ] Synthesis Path-Upstream 1~4

1
[ 67-56-1 ]
[ 58530-13-5 ]
[ 478375-40-5 ]

Yield	Reaction Conditions	Operation in experiment
93.8%	at 0 - 80℃; for 2 h;	To a solution of Compound 1 (5 g, 0.023 mol) in SOC12 (30 mL) was added MeOH (1.104 g, 0.035 mol) under 0° C. And the solution was stirred at 80° C. for 2 h. Then the solution was cooled to 18° C. and concentrated to remove the solvent. It was washed with water (20 mL) and extracted with EA (100 mL), dried over Na₂SO₄, concentrated to give compound 2 (5.3 g, 93.8percent). LCMS: 229 [M+1]

Reference： [1] Patent: US2015/197493, 2015, A1, . Location in patent: Paragraph 0871; 0872; 0873; 0874
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 16, p. 7358 - 7373
[3] Patent: US2015/225355, 2015, A1, . Location in patent: Paragraph 0868; 0869

2
[ 58530-13-5 ]
[ 18107-18-1 ]
[ 478375-40-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	at 20℃; for 2 h;	Preparation 7 Step 1: To a RT solution of 3-bromo-5-methylbenzoic acid (1 g, 4.6 mmol) in MeOH/ toluene (1/5,12 ml) was added slowly (trimethysilyl) diazomethane (2.0 M in hexanes, 2. 76 ML, 5.527 MMOL). The mixture was stirred for 2 h at RT. The solvent was evaporated under reduced pressure and the residue was diluted with EtOAc and water. The organic layer was separated and the aqueous layer was extracted twice with EtOAc. The combined organic layers were dried over NA2SO4 and concentrated. The crude material was purified by chromatography over silica gel (100percent hexane) to give the product (1.1 g, 100percent). MS M/E 230 (M+H) +.

Reference： [1] Patent: WO2005/16876, 2005, A2, . Location in patent: Page/Page column 30

3
[ 929626-17-5 ]
[ 478375-40-5 ]

Reference： [1] Journal of the American Chemical Society, 2007, vol. 129, # 50, p. 15434 - 15435

4
[ 478375-40-5 ]
[ 877624-40-3 ]

Yield	Reaction Conditions	Operation in experiment
6.2 g	With N-Bromosuccinimide; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate In tetrachloromethane at 80℃; for 2 h; Inert atmosphere	solution of Compound 2 (5.3 g, 0.023 mol) in CCl4 (50 mL) was added NBS (3.72 g, 0.021 mol), BPO (557 mg, 0.002 mol) in one portion under N2. The mixture was heated to 80° C. for 2 h. The mixture was washed with saturated Na₂SO₃(50 mL) and extracted with EA (100 mL*2). The combined organic layer was dried over Na₂SO₄and concentrated in vacuum. The residue was purified by PE to give compound 3 (6.2 g, crude).

Reference： [1] Patent: US2015/197493, 2015, A1, . Location in patent: Paragraph 0871; 0875; 0876
[2] Patent: US2015/225355, 2015, A1, . Location in patent: Paragraph 0871
[3] Patent: US2016/158377, 2016, A1, . Location in patent: Paragraph 0728
[4] Patent: WO2016/94509, 2016, A1, . Location in patent: Paragraph 000801
[5] Patent: WO2017/214458, 2017, A2, . Location in patent: Page/Page column 372
[6] Patent: WO2017/214301, 2017, A1, . Location in patent: Page/Page column 317; 318
[7] Patent: WO2017/214462, 2017, A2, . Location in patent: Page/Page column 513
[8] Patent: WO2017/214282, 2017, A1, . Location in patent: Page/Page column 471
[9] Patent: US2017/355769, 2017, A1, . Location in patent: Paragraph 1779

[ 478375-40-5 ] Synthesis Path-Downstream 1~61

1
[ 616-45-5 ]
[ 478375-40-5 ]
[ 632625-96-8 ]

Yield	Reaction Conditions	Operation in experiment
76%	With nitrogen; caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene;bis(dibenzylideneacetone)-palladium(0); for 3h;Heating / reflux;	3-Bromo-5-methyl-benzoic acid methyl ester (2.48g, 10mmol) (South et [A/,] W00187854), 2-pyrrolidinone (0. 89ml, [12MMOL),] caesium carbonate (4.8g, [14MMOL),] palladium bis (dibenzylideneacetone) (190mg, 0. [2MMOL),] 9, 9-dimethyl-4, 5- bis (diphenylphosphino) xanthene (400mg, 0. [7MMOL),] and caesium carbonate (4.8g, 14. [8MMOL)] were heated at reflux, under nitrogen for 3 hours. The reaction mixture was then cooled and filtered through [CELITENo. ] and washed through with CH2CI2 (100ml). The mixture was concentrated in vacuo, and the residue was purified by chromatography on silica gel with [ISOHEXANE/ET2O] (20-80%) then [MEOH/ET2O] (98%) as eluant, to give the title compound (2. 0g, 76%). 'H-NMR [(400MHZ,] CDCl3) 2.36 (2H, dt, J=8Hz), 2.70 [(2H,] t, J=8Hz), 3.97 (2H, t, J=8Hz), 3.99 (3H, s), 8.55 (1 H, t, J=2Hz), 8.62 (1 H, t, J=2Hz), 8.86 (1 H, t, J=2Hz). LC/MS t=2.78 min [[MH+]] 265.

Reference： [1]Patent: WO2003/101959,2003,A1 .Location in patent: Page 72-73

2
[ 58530-13-5 ]
[ 18107-18-1 ]
[ 478375-40-5 ]

Yield	Reaction Conditions	Operation in experiment
100%	In methanol; hexane; toluene; at 20℃; for 2h;	Preparation 7 Step 1: To a RT solution of <strong>[58530-13-5]3-bromo-5-methylbenzoic acid</strong> (1 g, 4.6 mmol) in MeOH/ toluene (1/5,12 ml) was added slowly (trimethysilyl) diazomethane (2.0 M in hexanes, 2. 76 ML, 5.527 MMOL). The mixture was stirred for 2 h at RT. The solvent was evaporated under reduced pressure and the residue was diluted with EtOAc and water. The organic layer was separated and the aqueous layer was extracted twice with EtOAc. The combined organic layers were dried over NA2SO4 and concentrated. The crude material was purified by chromatography over silica gel (100% hexane) to give the product (1.1 g, 100%). MS M/E 230 (M+H) +.

Reference： [1]Patent: WO2005/16876,2005,A2 .Location in patent: Page/Page column 30

3
[ 478375-40-5 ]
[ 845972-54-5 ]

Yield	Reaction Conditions	Operation in experiment
85%	With tetrakis(triphenylphosphine) palladium(0); di-n-propyl phosphonate; triethylamine; at 100℃; for 3.5h;Heating / reflux;	Step 2: A mixture of the product of Step 1 (283 mg, 1.24 mmol), dipropyl phosphite (303 I1L, 1.85 mmol), tetrakis (triphenylphosphine) palladium (289 mg, 0.25 MMOL), and Et3N (10 ml) were added to a sealed tube. The mixture was heated at 100 C for 3.5 h. After the reaction mixture had cooled to RT, the mixture was poured into water (10 ML). After extraction with EtOAc (3x25 ml), the combined organic layers were dried over NA2SO4, and concentrated. The crude material was purified by chromatography over silica gel (35% EtOAc/hexanes) to give the product (328 mg, 85%). MS M/E 315 (M+H) +.

Reference： [1]Patent: WO2005/16876,2005,A2 .Location in patent: Page/Page column 30-31

4
[ 929626-17-5 ]
[ 478375-40-5 ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 15434 - 15435

5
[ 67-56-1 ]
[ 58530-13-5 ]
[ 478375-40-5 ]

Yield	Reaction Conditions	Operation in experiment
93.8%	With thionyl chloride; at 0 - 80℃; for 2h;	To a solution of Compound 1 (5 g, 0.023 mol) in SOC12 (30 mL) was added MeOH (1.104 g, 0.035 mol) under 0 C. And the solution was stirred at 80 C. for 2 h. Then the solution was cooled to 18 C. and concentrated to remove the solvent. It was washed with water (20 mL) and extracted with EA (100 mL), dried over Na2SO4, concentrated to give compound 2 (5.3 g, 93.8%). LCMS: 229 [M+1]
93.6%	With thionyl chloride; at 0 - 60℃; for 6h;	<strong>[58530-13-5]3-bromo-5-methylbenzoic acid</strong> (5.0g, 23.3mmol) was dissolved in dry methanol (150mL) and cooled to 0C. Thionyl chloride (5.0mL, 68.8mmol) was added dropwise over 10min. The solution allowed to reach room temperature and then heated to 60C for 6h. Removal of MeOH under reduced pressure resulted in crude product. The crude product was treated with 100mL water, and a saturated solution of NaHCO3 (50mL) was added slowly. The aqueous solution was extracted ethyl acetate (3×100mL). The combined organic layers were washed with brine (100mL), dried over by magnesium sulfate and the solvent was removed in vacuo to get product as yellow oil (5.0g, 21.8mmol), yielded 93.6%. 1H NMR (400MHz, DMSO-d6) delta 7.84 (s, 1H), 7.76 (s, 1H), 7.71 (s, 1H), 3.85 (s, 3H), 2.37 (s, 3H). LC-MS (ESI) m/z 229 [M+ H] +.
	With thionyl chloride; In toluene; at 0 - 85℃; for 2h;Inert atmosphere;	To a solution of Compound 1 (5 g, 0.023 mol) in SOCl2 (30 mL) was added MeOH (1.104 g, 0.035 mol) under 0 C. And the solution was stirred at 80 C. for 2 h. Then the solution was cooled to 18 C. and concentrated to remove the solvent. It was washed with water (20 mL) and extracted with EA (100 mL), dried over Na2SO4, concentrated to give compound 2 (5.3 g, 93.8%). (0869) LCMS: 229 [M+1]

Reference： [1]Patent: US2015/197493,2015,A1 .Location in patent: Paragraph 0871; 0872; 0873; 0874
[2]European Journal of Medicinal Chemistry,2019,vol. 179,p. 470 - 482
[3]Journal of Medicinal Chemistry,2018,vol. 61,p. 7358 - 7373
[4]Patent: US2015/225355,2015,A1 .Location in patent: Paragraph 0868; 0869

6
[ 478375-40-5 ]
[ 877624-40-3 ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; at 80℃; for 2h;Inert atmosphere;	A solution of Compound 2 (5.3 g, 0.023 mol) in CC14 (50 mL) was added NBS (3.72 g, 0.021 mol), BPO (557 mg, 0.002 mol) in one portion under N2. The mixture was heated to 80 C. for 2 h. The mixture was washed with saturated Na2SO3 (50 mL) and extracted with EA (100 mL*2). The combined organic layer was dried over Na2SO4 and concentrated in vacuum. The residue was purified by PE to give compound 3 (6.2 g, crude).
6.2 g	With N-Bromosuccinimide; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; In tetrachloromethane; at 80℃; for 2h;Inert atmosphere;	solution of Compound 2 (5.3 g, 0.023 mol) in CCl4 (50 mL) was added NBS (3.72 g, 0.021 mol), BPO (557 mg, 0.002 mol) in one portion under N2. The mixture was heated to 80 C. for 2 h. The mixture was washed with saturated Na2SO3 (50 mL) and extracted with EA (100 mL*2). The combined organic layer was dried over Na2SO4 and concentrated in vacuum. The residue was purified by PE to give compound 3 (6.2 g, crude).
	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In acetonitrile; for 3h;Reflux;	AIBN (2,2?-azobis(2-methylpropionitrile)) (1.79 g) was added to <strong>[478375-40-5]methyl 3-bromo-5-methylbenzoate</strong> (50 g) and N-bromosuccinimide (44.7 g) in 350 mL acetonitrile, and the mixture was refluxed overnight. An additional 11 g of N-bromosuccinimide and 0.5 g of AIBN (2,2?-azobis(2-methylpropionitrile)) was added, and the refluxing was continued for 3 hours. The mixture was concentrated, and then taken up in 500 mL ether, and stirred for 30 minutes. The mixture was then filtered, and the resulting solution was concentrated. The crude product was chromatographed on silica gel using 10% ethyl acetate in heptane to give the title compound.

	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In acetonitrile;Reflux;	[000801] Azobisisobutyronitrile (1.79 g) was added to <strong>[478375-40-5]methyl 3-bromo-5-methylbenzoate</strong> (50 g) and N-bromosuccinimide (44.7 g) in 350 mL acetonitrile, and the mixture was refluxed overnight. An additional 11 g of N-bromosuccinimide and 0.5 g of azobisisobutyronitrile was added, and the refluxing was continued for 3 hours. The mixture was concentrated, taken up in 500 mL diethyl ether, and stirred for 30 minutes. The mixture was filtered, and the resulting solution was concentrated. The crude product was chromatographed on silica gel using 10% ethyl acetate in heptanes to give the title compound
	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In acetonitrile;Reflux;	AIBN (2,2'-azobis(2-methylpropionitrile)) (1.79 g) was added to methyl 3-bromo-5- methylbenzoate (50 g) and N-bromosuccinimide (44.7 g) in 350 mL acetonitrile, and the mixture was refluxed overnight. An additional 11 g of N-bromosuccinimide and 0.5 g of AIBN (2,2'-azobis(2- methylpropionitrile)) was added, and the re fluxing was continued for 3 hours. The mixture was concentrated, and then taken up in 500 mL ether, and stirred for 30 minutes. The mixture was then filtered, and the resulting solution was concentrated. The crude product was chromatographed on silica gel using 10% ethyl acetate in heptane to give the title compound.
	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In acetonitrile;Reflux;	AIBN (2,2' -azobis(2-methylpropionitrile)) (1.79 g) was added to <strong>[478375-40-5]methyl 3-bromo-5-methylbenzoate</strong> (50 g) and N-bromosuccinimide (44.7 g) in 350 mL acetonitrile, and the mixture was35 refluxed overnight. An additional11 g of N-bromosuccinimide and 0.5 g of AIBN (2,2' -azobis(2-methylpropionitrile)) was added, and the refluxing was continued for 3 hours. The mixture was concentrated, and then taken up in 500 mL ether, and stirred for 30 minutes. The mixture was thenfiltered, and the resulting solution was concentrated. The crude product was chromatographed onsilica gel using 10% ethyl acetate in heptane to give the title compound
	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In acetonitrile;Reflux;	Azobisisobutyronitrile (1.79 g) was added to <strong>[478375-40-5]methyl 3-bromo-5-methylbenzoate</strong> (50 g) and N-bromosuccinimide (44.7 g) in 350 mL acetonitrile, and the mixture was refluxed overnight. An additional 11 g of N-bromosuccinimide and 0.5 g of azobisisobutyronitrile was added, and the refluxing was continued for 3 hours. The mixture was concentrated, taken up in 500 mL diethyl ether, and stirred for 30 minutes. The mixture was filtered, and the resulting solution was concentrated. The crude product was chromatographed on silica gel using 10% ethyl acetate in heptanes to give the title compound.
	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In acetonitrile;Reflux;	Azobisisobutyronitrile (1.79 g) was added to methyl3-bromo-5-methylbenzoate (50 g)10 and N-bromosuccinimide (44.7 g) in 350 mL acetonitrile, and the mixture was refluxed overnight.An additional II g of N-bromosuccinimide and 0.5 g of azobisisobutyronitrile was added, and therefluxing was continued for 3 hours. The mixture was concentrated, taken up in 500 mL diethylether, and stirred for 30 minutes. The mixture was filtered, and the resulting solution wasconcentrated. The crude product was chromatographed on silica gel using 10% ethyl acetate in15 heptanes to give the title compound
	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In acetonitrile; for 3h;Reflux;	Azobisisobutyronitrile (1.79 g) was added to <strong>[478375-40-5]methyl 3-bromo-5-methylbenzoate</strong> (50 g) and N-bromosuccinimide (44.7 g) in 350 mL acetonitrile, and the mixture was refluxed overnight. An additional 11 g of N-bromosuccinimide and 0.5 g of azobisisobutyronitrile was added, and the refluxing was continued for 3 hours. The mixture was concentrated, taken up in 500 mL diethyl ether, and stirred for 30 minutes. The mixture was filtered, and the resulting solution was concentrated. The crude product was chromatographed on silica gel using 10% ethyl acetate in heptanes to give the title compound.

Reference： [1]Patent: US2015/197493,2015,A1 .Location in patent: Paragraph 0871; 0875; 0876
[2]Patent: US2015/225355,2015,A1 .Location in patent: Paragraph 0871
[3]Patent: US2016/158377,2016,A1 .Location in patent: Paragraph 0728
[4]Patent: WO2016/94509,2016,A1 .Location in patent: Paragraph 000801
[5]Patent: WO2017/214458,2017,A2 .Location in patent: Page/Page column 372
[6]Patent: WO2017/214301,2017,A1 .Location in patent: Page/Page column 317; 318
[7]Patent: WO2017/214462,2017,A2 .Location in patent: Page/Page column 513
[8]Patent: WO2017/214282,2017,A1 .Location in patent: Page/Page column 471
[9]Patent: US2017/355769,2017,A1 .Location in patent: Paragraph 1779

7
[ 478375-40-5 ]
C₉H₈BrFO₂ [ No CAS ]

Reference： [1]Patent: US2015/197493,2015,A1
[2]Patent: US2015/225355,2015,A1

8
[ 478375-40-5 ]
C₁₇H₁₇FO₃S [ No CAS ]

Reference： [1]Patent: US2015/197493,2015,A1
[2]Patent: US2015/225355,2015,A1

9
[ 478375-40-5 ]
C₁₆H₁₅FO₃S [ No CAS ]

Reference： [1]Patent: US2015/197493,2015,A1
[2]Patent: US2015/225355,2015,A1

10
[ 478375-40-5 ]
C₂₂H₁₈ClF₂NO₂S [ No CAS ]

Reference： [1]Patent: US2015/197493,2015,A1
[2]Patent: US2015/225355,2015,A1

11
[ 478375-40-5 ]
C₂₀H₂₁ClF₂N₂O₄S [ No CAS ]

Reference： [1]Patent: US2015/197493,2015,A1
[2]Patent: US2015/225355,2015,A1

12
[ 478375-40-5 ]
C₁₄H₉Cl₂F₂NO₃S [ No CAS ]

Reference： [1]Patent: US2015/225355,2015,A1

13
[ 478375-40-5 ]
3-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-methylbenzoic acid [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 508 - 513

14
[ 478375-40-5 ]
tert-butyl (S)-4-(3-(4-(4-((1-(tert-butoxycarbonyl)pyrrolidin-3-yl)oxy)-3-cycloexylbenzoyl)piperazine-1-carbonyl)-5-methylphenyl)piperazine-1-carboxylate [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 508 - 513

15
[ 478375-40-5 ]
(S)-(4-(3-cyclohexyl-4-(pyrrolidin-3-yloxy)benzoyl)piperazin-1-yl)(3-methyl-5-(piperazin-1-yl)phenyl)methanone dihydrochloride [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 508 - 513

16
[ 478375-40-5 ]
[ 57260-71-6 ]
tert-butyl 4-(3-(methoxycarbonyl)-5-methylphenyl)piperazine-1-carboxylate [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 508 - 513

17
[ 478375-40-5 ]
methyl 3-(2-aminoethyl)-5-bromobenzoate [ No CAS ]

Reference： [1]Patent: US2016/158377,2016,A1
[2]Patent: WO2016/94509,2016,A1
[3]Patent: WO2017/214458,2017,A2
[4]Patent: WO2017/214301,2017,A1
[5]Patent: WO2017/214462,2017,A2
[6]Patent: WO2017/214282,2017,A1
[7]Patent: US2017/355769,2017,A1

18
[ 478375-40-5 ]
[ 878741-84-5 ]

Reference： [1]Patent: US2016/158377,2016,A1
[2]Patent: WO2016/94509,2016,A1
[3]Patent: WO2017/214458,2017,A2

19
[ 478375-40-5 ]
methyl 3-bromo-5-(2-(2,2,2-trifluoroacetamido)ethyl)benzoate [ No CAS ]

20
[ 478375-40-5 ]
methyl 6-bromo-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

21
[ 478375-40-5 ]
methyl 6-((2-((tert-butoxycarbonyl)(methyl)amino)ethyl)(methyl)amino)-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: US2016/158377,2016,A1
[2]Patent: WO2017/214458,2017,A2
[3]Patent: WO2017/214301,2017,A1

22
[ 478375-40-5 ]
methyl 2-(5-bromo-6-(tert-butoxycarbonyl)pyridin-2-yl)-6-((2-((tert-butoxycarbonyl)(methyl)amino)ethyl)(methyl)amino)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: US2016/158377,2016,A1
[2]Patent: WO2017/214458,2017,A2
[3]Patent: WO2017/214301,2017,A1

23
[ 478375-40-5 ]
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: US2016/158377,2016,A1
[2]Patent: WO2017/214458,2017,A2
[3]Patent: WO2017/214301,2017,A1

24
[ 478375-40-5 ]
methyl 6-hydroxy-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: US2016/158377,2016,A1
[2]Patent: WO2017/214458,2017,A2
[3]Patent: WO2017/214301,2017,A1

25
[ 478375-40-5 ]
methyl 6-methoxy-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: US2016/158377,2016,A1
[2]Patent: WO2017/214458,2017,A2
[3]Patent: WO2017/214301,2017,A1

26
[ 478375-40-5 ]
methyl 6-(3-((tert-butoxycarbonyl)(methyl)amino)prop-1-yn-1-yl)-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

27
[ 478375-40-5 ]
methyl 6-(3-((tert-butoxycarbonyl)(methyl)amino)propyl)-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: WO2016/94509,2016,A1
[2]Patent: WO2017/214462,2017,A2
[3]Patent: WO2017/214282,2017,A1
[4]Patent: US2017/355769,2017,A1

28
[ 478375-40-5 ]
C₂₀H₃₀N₂O₄ [ No CAS ]

Reference： [1]Patent: WO2016/94509,2016,A1
[2]Patent: WO2017/214462,2017,A2

29
[ 478375-40-5 ]
methyl 2-(5-bromo-6-(tert-butoxycarbonyl)pyridin-2-yl)-6-(3-((tert-butoxycarbonyl)(methyl)amino)propyl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: WO2016/94509,2016,A1
[2]Patent: WO2017/214462,2017,A2
[3]Patent: US2017/355769,2017,A1

30
[ 478375-40-5 ]
methyl 6-(3-((tert-butoxycarbonyl)(methyl)amino)propyl)-2-(6-(tert-butoxycarbonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Patent: WO2016/94509,2016,A1
[2]Patent: WO2017/214462,2017,A2
[3]Patent: US2017/355769,2017,A1

31
[ 478375-40-5 ]
C₂₀H₃₁N₃O₄ [ No CAS ]

Reference： [1]Patent: WO2017/214458,2017,A2

32
[ 478375-40-5 ]
[ 2615-71-6 ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 1968 - 1972
Angew. Chem.,2018,vol. 130,p. 1986 - 1990,5

33
[ 478375-40-5 ]
6-(6-(3-((tert-butoxycarbonyl)(methyl)amino)propyl)-8-(methoxycarbonyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-(1-((3-(2-((2-((4-((tert-butyldiphenylsilyl)oxy)-2,2-dimethylbutoxy)sulfonyl)ethyl)amino)ethoxy)-5,7-dimethyladamantan-1-yl)methyl)-5-methyl-1H-pyrazol-4-yl)picolinic acid [ No CAS ]

Reference： [1]Patent: US2017/355769,2017,A1

34
[ 478375-40-5 ]
(S)-2-amino-3-(3-(methoxycarbonyl)-5-methylphenyl)propanoic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 7358 - 7373

35
[ 478375-40-5 ]
(S)-3-(2-amino-2-carboxyethyl)-5-methylbenzoic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 7358 - 7373

36
[ 478375-40-5 ]
(R)-(3-(tert-butoxy)-2-((tert-butoxycarbonyl)amino)-3-oxopropyl)zinc(II) iodide [ No CAS ]
C₂₁H₃₁NO₆ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2018,vol. 61,p. 7358 - 7373

37
[ 478375-40-5 ]
[ 845972-56-7 ]

Reference： [1]Patent: WO2005/16876,2005,A2

38
[ 478375-40-5 ]
3-{2-[5-chloro-2-(benzyloxy)phenyl]-5-methyl-pyrrol-1-yl}-5-(2-oxo-pyrrolidin-1-yl)benzoic acid methyl ester [ No CAS ]