[ CAS No. 7697-32-7 ] {[proInfo.proName]}

Name: 7697-32-7|4-Bromo-3,5-dimethylbenzoic acid|98%
Brand: Ambeed
SKU: A620510
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Quality Control of [ 7697-32-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 7697-32-7 ]

CAS No. :	7697-32-7	MDL No. :	MFCD16250111
Formula :	C₉H₉BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKEOADKQDIJJMU-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	17937142
Synonyms :

Safety of [ 7697-32-7 ]

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 [ 7697-32-7 ]

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

Upstream synthesis route of [ 7697-32-7 ]
Downstream synthetic route of [ 7697-32-7 ]

[ 7697-32-7 ] Synthesis Path-Upstream 1~1

1
[ 7697-32-7 ]
[ 75344-77-3 ]

Reference： [1] Journal of the American Chemical Society, 1940, vol. 62, p. 2995,3001

[ 7697-32-7 ] Synthesis Path-Downstream 1~47

1
[ 499-06-9 ]
[ 7697-33-8 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine Trennung der Saeuren in Form ihrer Bariumsalze;

Reference： [1]Schmitz [Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166]

2
[ 3095-38-3 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
	durch Austausch von NO₂ gegen Brom;

Reference： [1]Schmitz [Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166]

3
[ 7697-32-7 ]
[ 864825-81-0 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride Behandeln des erhaltenen Saeurechlorids mit wss. Ammoniak;

Reference： [1]Spitzer; Wheland [Journal of the American Chemical Society, 1940, vol. 62, p. 2995,3001]

4
[ 124-38-9 ]
[ 100189-84-2 ]
[ 7697-32-7 ]

Reference： [1]Journal of Porphyrins and Phthalocyanines,2010,vol. 14,p. 804 - 814
[2]Journal of Organic Chemistry,1971,vol. 36,p. 544 - 549

5
[ 7697-32-7 ]
[ 27006-02-6 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium aluminium tetrahydride In diethyl ether

Reference： [1]Grisdale,P.J. et al. [Journal of Organic Chemistry, 1971, vol. 36, p. 544 - 549]

6
[ 576-83-0 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid
	With nitric acid In water Heating;

Reference： [1]Crandall,E.W. et al. [Journal of Organic Chemistry, 1967, vol. 32, p. 134 - 136]
[2]Itier,J.; Casadevall,A. [Bulletin de la Societe Chimique de France, 1969, p. 2342 - 2355]

7
[ 7697-32-7 ]
[ 917-54-4 ]
[ 53379-61-6 ]

Yield	Reaction Conditions	Operation in experiment
	In 1,4-dioxane; diethyl ether at 20℃; for 1h; Inert atmosphere;	38.2 Step 2: synthesis of l-(4-bromo-3,5-dimethylphenyl)ethanone (compound 38b) Step 2: synthesis of l-(4-bromo-3,5-dimethylphenyl)ethanone (compound 38b) [0340] Compound 38a (100 mg, 0.44 mmol) was suspended in dry 1 ,4-dioxane (5 mL) and methyllithium (0.8 mL, 1.6 M solution in diethyl ether) was added dropwise under argon. The mixture was stirred at room temperature for 1 hour. The reaction was quenched by addition of methanol (10 mL) and concentrated down under reduced pressure. The solid residue was extracted with ethyl acetate (3 x 10 mL). Combined organic solutions were concentrated down under reduced pressure to afford the title compound 38b. LCMS (m/z) 227.0 [M+H], Tr = 4.65 min (LCMS method 1).

Reference： [1]Itier,J.; Casadevall,A. [Bulletin de la Societe Chimique de France, 1969, p. 2342 - 2355]
[2]Current Patent Assignee: INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY AS CR; CZECH ACADEMY OF SCIENCES; GILEAD SCIENCES INC - WO2016/105564, 2016, A1 Location in patent: Paragraph 0340

8
[ 499-06-9 ]
[ 7726-95-6 ]
[ 7697-33-8 ]
[ 7697-32-7 ]

Reference： [1]Schmitz [Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166]

9
[ 576-83-0 ]
[ 7697-32-7 ]

Reference： [1]Fittig; Storer [Justus Liebigs Annalen der Chemie, 1868, vol. 147, p. 8]

Yield	Reaction Conditions	Operation in experiment
	4-Amino-3,5-dimethyl-benzoesaeure-diazoniumsalz, Cu(I)-bromid;
	3,5-Dimethyl-4-amino-benzoesaeure, 1. HNO2 (wss. HBr, -> Diazoniumsalz), 2. Cu2Br2;

Yield	Reaction Conditions	Operation in experiment
	With chromic acid
	With nitric acid

12
[ 27006-02-6 ]
[ 7697-32-7 ]

Reference： [1]Schramm [Chemische Berichte, 1886, vol. 19, p. 213]

13
[ 841313-97-1 ]
[ 64-19-7 ]
[ 7697-32-7 ]

Reference： [1]Toehl; Geyger [Chemische Berichte, 1892, vol. 25, p. 1536]

14
[ 499-06-9 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: fuming nitric acid / Trennung der Saeuren in Form ihrer Bariumsalzes unterhalb 15grad 2: durch Austausch von NO₂ gegen Brom

Reference： [1]Schmitz [Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166]

15
[ 108-67-8 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: diluted nitric acid 2: bromine / Trennung der Saeuren in Form ihrer Bariumsalze
	Multi-step reaction with 2 steps 1: diluted nitric acid 2: durch Austausch von NO₂ gegen Brom
	Multi-step reaction with 3 steps 1: diluted nitric acid 2: fuming nitric acid / Trennung der Saeuren in Form ihrer Bariumsalzes unterhalb 15grad 3: durch Austausch von NO₂ gegen Brom

Reference： [1]Schmitz [Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166]
[2]Schmitz [Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166]
[3]Schmitz [Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166]

16
[ 7697-32-7 ]
[ 75344-77-3 ]

Reference： [1]Journal of the American Chemical Society,1940,vol. 62,p. 2995,3001

17
[ 7697-32-7 ]
[ 26965-70-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: LiAlH₄ / diethyl ether 2: SOCl₂ / benzene

Reference： [1]Grisdale,P.J. et al. [Journal of Organic Chemistry, 1971, vol. 36, p. 544 - 549]

18
[ 7697-32-7 ]
[ 23600-95-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 2: K₂CO₃, Cu, CuI 3: (decarboxylation)

Reference： [1]Itier,J.; Casadevall,A. [Bulletin de la Societe Chimique de France, 1969, p. 2342 - 2355]

19
[ 7697-32-7 ]
[ 23699-63-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 2: K₂CO₃, Cu, CuI

Reference： [1]Itier,J.; Casadevall,A. [Bulletin de la Societe Chimique de France, 1969, p. 2342 - 2355]

20
[ 7697-32-7 ]
[ 23689-09-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 2: K₂CO₃, Cu, CuI

Reference： [1]Itier,J.; Casadevall,A. [Bulletin de la Societe Chimique de France, 1969, p. 2342 - 2355]

21
[ 864825-79-6 ]
[ 201230-82-2 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 4-bromo-3,5-dimethylphenyl trifluoromethanesulfonate; carbon monoxide With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; potassium carbonate In N,N-dimethyl-formamide at 60℃; for 7.66667h; Stage #2: With hydrogenchloride In water	1.B; 9.B EXAMPLE 1 (S)-2-tert-Butoxycarbonylamino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionic acid Step B: 4-Bromo-3,5-dimethylbenzoic acid Into a solution of compound 1b (6.57 g, 19.7 mmol) in DMF (65 mL) were added K2CO3 (13.1 g, 94.7 mmol), Pd(OAc)2 (0.44 g, 1.97 mmol) and 1,1'-bis(diphenylphosphino)ferrocene (2.29 g, 4.14 mmol). The resulting mixture was bubbled in gaseous CO for 10 min and was heated to 60° C. for 7.5 h with a CO(g) balloon. The cooled mixture was partitioned between aqueous NaHCO3 and EtOAc, and filtered. The aqueous phase was separated, acidified with aqueous 6N HCl, extracted with EtOAc, and then dried over Na2SO4. Filtration and concentration of the filtrate yielded crude compound 1c as a brown residue, which was used in the next step without further purification; EXAMPLE 9 (Z)-2-Benzyloxycarbonylamino-3-(4-carbamoyl-2,6-dimethyl-phenyl)acrylic acid methyl ester Step B. 4-Bromo-3,5-dimethylbenzoic acid Into a solution of trifluoro-methanesulfonic acid 4-bromo-3,5-dimethyl-phenyl ester (6.57 g, 19.7 mmol) in DMF (65 mL) were added K2CO3 (13.1 g, 94.7 mmol), Pd(OAc)2 (0.44 g, 1.97 mmol) and 1,1'-bis(diphenylphosphino)ferrocene (2.29 g, 4.14 mmol). The resulting mixture was bubbled in gaseous CO for 10 min and was then heated to 60° C. for 7.5 h with a CO balloon. The cooled mixture was partitioned between aqueous NaHCO3 and EtOAc, and filtered. The aqueous phase layer was separated, acidified with aqueous 6N HCl, extracted with EtOAc, and then dried over Na2SO4. Filtration and concentration of the filtrate resulted in the crude product (9b) as a brown residue, which was used in the next step without further purification.
	With potassium carbonate In N,N-dimethyl-formamide	15.B B. 4-Bromo-3,5-dimethylbenzoic acid. To a solution of Compound 15b (6.57 g, 19.7 mmol) in DMF (65 mL) were added K2CO3 (13.1 g, 94.7 mmol), Pd(OAc)2 (0.44 g, 1.97 mmol) and 1,1'-bis(diphenylphosphino)ferrocene (2.29 g, 4.14 mmol). The resulting mixture was bubbled in gaseous CO for 10 min and was heated to 60° C. for 7.5 h with a CO(g) balloon. The cooled mixture was partitioned between aqueous NaHCO3 and EtOAc, and filtered. The aqueous phase was separated, acidified with aqueous 6N HCl, extracted with EtOAc, and finally dried over Na2SO4. Filtration and concentration of the filtrate resulted in the crude Compound 15c as a brown residue, which was used in the next step without further purification.

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2006/211861, 2006, A1 Location in patent: Page/Page column 26; 33
[2]Current Patent Assignee: JOHNSON & JOHNSON INC - US2005/203143, 2005, A1 Location in patent: Page/Page column 45

22
[ 201230-82-2 ]
[ 7697-32-7 ]
[ 864825-81-0 ]

Yield	Reaction Conditions	Operation in experiment
70%	With 1,3-bis-(diphenylphosphino)propane; 1,1,1,3,3,3-hexamethyl-disilazane In methanol at 80℃; for 4.167h;	15.B A mixture of Compound 15b (3.33 g, 10 mmol), PdCl2 (0.053 g, 0.3 mmol), hexamethyldisilazane (HMDS, 8.4 mL, 40 mmol), and dppp (0.12 g, 0.3 mmol) was bubbled with a gaseous CO for 5 min and then stirred in a CO balloon at 80° C. for 4 h. To the reaction mixture was added MeOH (5 mL). The mixture was stirred for 10 min, diluted with 2N H2SO4 (200 mL), and then extracted with EtOAc. The EtOAc extract was washed with saturated aqueous NaHCO3, brine, and then dried over Na2SO4. Filtration and evaporation of the resultant filtrate gave a residue, which was purified by flash column chromatography (eluent: EtOAc) to give Compound 15d (1.60 g, 70%) as a white solid.

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2005/203143, 2005, A1 Location in patent: Page/Page column 45

23
[ 7697-32-7 ]
[ 1379327-07-7 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride In dichloromethane for 2h; Heating / reflux;	1.C.A Into a suspension of compound 1c in DCM (40 mL) was added SOCl2 (3.1 mL, 42 mmol) and the mixture was heated at reflux for 2 h. Upon removal of the solvent by evaporation, the residue was dissolved in DCM (40 mL) and then ammonium hydroxide (28% NH3 in water, 2.8 mL) was added. The reaction mixture was heated at 50° C. for 2 h and concentrated. The residue was diluted with H2O, extracted with EtOAc, and the organic portion was dried over Na2SO4. After filtration and evaporation, the residue was purified by flash column chramotagraphy (eluent: EtOAc) to yield compound 1d as an off-white solid. 1H NMR (300 MHz, CD3CN): δ 2.45 (6H, s), 5.94 (1H, br s), 6.71 (1H, br s), 7.57 (2H, s) MS(ES+)(relative intensity): 228.0 (100%) (M+1).
	With thionyl chloride In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran for 2h; Heating / reflux;	15.C A suspension of Compound 15c in DCM (40 mL) was added SOCl2 (3.1 mL, 42 mmol) and the mixture was heated at reflux for 2 h. Upon removal of the solvent by evaporation, the residue was dissolved in DCM (40 mL) and ammonium hydroxide (28% NH3 in water, 2.8 mL) was added. The mixture was heated at 50° C. for 2 h and concentrated. The residue was diluted with H2O, extracted with EtOAc, and the organic portion was dried over Na2SO4. After filtration and evaporation, the residue was purified by flash column chramotagraphy (eluent: EtOAc) to give the Compound 15d (2.90 g, 65% for 2 steps) as an off-white solid. 1H NMR (300 MHz, CD3CN): δ 2.45 (6H, s), 5.94 (1H, br s), 6.71 (1H, br s), 7.57 (2H, s); MS(ES+)(relative intensity): 228.0 (100%) (M+1).

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2006/211861, 2006, A1 Location in patent: Page/Page column 26
[2]Current Patent Assignee: JOHNSON & JOHNSON INC - US2005/203143, 2005, A1 Location in patent: Page/Page column 45

24
[ 7697-32-7 ]
[ 1265481-48-8 ]

Yield	Reaction Conditions	Operation in experiment
100%	With sodium hydroxide In water at 50℃;

Reference： [1]Location in patent: experimental part Carlucci, Lucia; Ciani, Gianfranco; Maggini, Simona; Proserpio, Davide M.; Ragaini, Fabio; Gallo, Emma; Ranocchiari, Marco; Caselli, Alessandro [Journal of Porphyrins and Phthalocyanines, 2010, vol. 14, # 9, p. 804 - 814]

25
[ 7697-32-7 ]
[ 1265481-50-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium hydroxide / water / 50 °C 2: [(PPh₃)2Pd(N-succ)2]; sodium carbonate / tetrahydrofuran; water / 23 h / 60 °C

Reference： [1]Carlucci, Lucia; Ciani, Gianfranco; Maggini, Simona; Proserpio, Davide M.; Ragaini, Fabio; Gallo, Emma; Ranocchiari, Marco; Caselli, Alessandro [Journal of Porphyrins and Phthalocyanines, 2010, vol. 14, # 9, p. 804 - 814]

26
[ 7697-32-7 ]
tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: dmap; di-<i>tert</i>-butyl dicarbonate / 20 °C 2: potassium acetate; 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex / N,N-dimethyl-formamide / 20 - 90 °C / Inert atmosphere

Reference： [1]Tanaka, Yuta; Aikawa, Katsuji; Nishida, Goushi; Homma, Misaki; Sogabe, Satoshi; Igaki, Shigeru; Hayano, Yumi; Sameshima, Tomoya; Miyahisa, Ikuo; Kawamoto, Tomohiro; Tawada, Michiko; Imai, Yumi; Inazuka, Masakazu; Cho, Nobuo; Imaeda, Yasuhiro; Ishikawa, Tomoyasu [Journal of Medicinal Chemistry, 2013, vol. 56, # 23, p. 9635 - 9645]

27
[ 7697-32-7 ]
methyl 7-(4-(tert-butoxycarbonyl)-2,6-dimethylphenyl)-3-(3-(naphthalen-1-yloxy)propyl)pyrazolo[1,5-a]pyridine-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: dmap; di-<i>tert</i>-butyl dicarbonate / 20 °C 2: potassium acetate; 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex / N,N-dimethyl-formamide / 20 - 90 °C / Inert atmosphere 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / N,N-dimethyl-formamide / 1 h / 160 °C / Microwave irradiation

28
[ 7697-32-7 ]
4-(2-(methoxycarbonyl)-3-(3-(naphthalen-1-yloxy)propyl)-pyrazolo[1,5-a]pyridin-7-yl)-3,5-dimethylbenzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: dmap; di-<i>tert</i>-butyl dicarbonate / 20 °C 2: potassium acetate; 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex / N,N-dimethyl-formamide / 20 - 90 °C / Inert atmosphere 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / N,N-dimethyl-formamide / 1 h / 160 °C / Microwave irradiation 4: trifluoroacetic acid / acetonitrile / 2 h / 0 - 20 °C

29
[ 7697-32-7 ]
(R)-7-(4-(((4-((4-(dimethylamino)-1-(phenylthio)butan-2-yl)-amino)-3-nitrophenyl)sulfonyl)carbamoyl)-2,6-dimethylphenyl)-3-(3-(naphthalen-1-yloxy)propyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: dmap; di-<i>tert</i>-butyl dicarbonate / 20 °C 2: potassium acetate; 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex / N,N-dimethyl-formamide / 20 - 90 °C / Inert atmosphere 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / N,N-dimethyl-formamide / 1 h / 160 °C / Microwave irradiation 4: trifluoroacetic acid / acetonitrile / 2 h / 0 - 20 °C 5: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / N,N-dimethyl-formamide / 20 °C 6: sodium hydroxide; methanol / tetrahydrofuran / 1 h / 20 °C

30
[ 7697-32-7 ]
C₄₉H₅₀N₆O₈S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: dmap; di-<i>tert</i>-butyl dicarbonate / 20 °C 2: potassium acetate; 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex / N,N-dimethyl-formamide / 20 - 90 °C / Inert atmosphere 3: tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate / N,N-dimethyl-formamide / 1 h / 160 °C / Microwave irradiation 4: trifluoroacetic acid / acetonitrile / 2 h / 0 - 20 °C 5: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; dmap / N,N-dimethyl-formamide / 20 °C

31
[ 7697-32-7 ]
[ 75-65-0 ]
4-bromo-3,5-dimethylbenzoic acid 1,1-dimethylethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	With dmap; di-<i>tert</i>-butyl dicarbonate at 20℃;

32
[ 7697-32-7 ]
(E)-4-((4-amino-8-(4-(1-cyanoprop-1-en-2-yl)-2,6-dimethylphenyl)quinazolin-2-yl)amino)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 1,4-dioxane; diethyl ether / 1 h / 20 °C / Inert atmosphere 2: caesium carbonate / dichloromethane / 30 °C 3: bis(tri-t-butylphosphine)palladium⁽⁰⁾ / N,N-dimethyl-formamide / 14 h / 100 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY AS CR; CZECH ACADEMY OF SCIENCES; GILEAD SCIENCES INC - WO2016/105564, 2016, A1

33
[ 7697-32-7 ]
(E)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1,4-dioxane; diethyl ether / 1 h / 20 °C / Inert atmosphere 2: caesium carbonate / dichloromethane / 30 °C

Reference： [1]Current Patent Assignee: INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY AS CR; CZECH ACADEMY OF SCIENCES; GILEAD SCIENCES INC - WO2016/105564, 2016, A1

34
[ 7697-32-7 ]
(Z)-3-(4-bromo-3,5-dimethylphenyl)but-2-enenitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 1,4-dioxane; diethyl ether / 1 h / 20 °C / Inert atmosphere 2: caesium carbonate / dichloromethane / 30 °C

Reference： [1]Current Patent Assignee: INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY AS CR; CZECH ACADEMY OF SCIENCES; GILEAD SCIENCES INC - WO2016/105564, 2016, A1

35
[ 7697-32-7 ]
(Z)-4-((4-Amino-8-(4-(1-cyanoprop-1-en-2-yl)-2,6-dimethyIphenyl)quinazolin-2-yl)amino)benzonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 1,4-dioxane; diethyl ether / 1 h / 20 °C / Inert atmosphere 2: caesium carbonate / dichloromethane / 30 °C 3: bis(tri-t-butylphosphine)palladium⁽⁰⁾ / N,N-dimethyl-formamide / 14 h / 100 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY AS CR; CZECH ACADEMY OF SCIENCES; GILEAD SCIENCES INC - WO2016/105564, 2016, A1

36
[ 75344-77-3 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
98%	With potassium hydroxide; In ethanol; for 22h;Reflux;	4-Bromo-3,5-dimethylbenzonitrile (10 g, 48 mmol) was taken in ethanol (50 ml) and a solution of potassium hydroxide (13 g in 15 ml water) was added to it. The solution was heated to reflux for 22 hours. After cooling in an ice-bath, it was quenched by slowly adding 2.5 M sulfuric acid solution. The precipitated solids were collected by filtration and washed with water. After air-drying, the solids were taken up in toluene and solvent was removed to get dry powder. This was dried under vacuum to give the product as a light brown powder (10.7 g, 98%). 1H NMR (400 MHz, CHLOROF ORM-if) d ppm 7.82 (s, 2 H) 2.46 - 2.52 (m, 6 H).
	With water; sodium hydroxide; In ethanol; at 120℃; for 12h;Sealed tube;	Step 1 : Synthesis of 4-bromo-3,5-dimethylbenzoic acid (Compound 38a) Compound 38a [0339] 4-Bromo-3,5-dimethylbenzonitrile (630 mg, 3 mmol, Ark Pharm Inc, A -44760) was dissolved in ethanol (1 mL), and 8M sodium hydroxide solution (5 mL) was added and this reaction mixture was stirred in a sealed vessel at 120C for 12 hours. The reaction mixture was diluted with water (100 mL) and washed with diethylether (2x 50 mL), aqueous layer was acidified with concentrated hydrochloric acid (to pH=3) and extracted with diethylether (2x 100 mL). Combined organic layers were dried over sodium sulfate and concentrated down under reduced pressure to afford the title compound 38a. NMR (600 MHz, DMSO-i) delta 7.72 (s, 2H), 2.41 (s, 6H).
	With water; sodium hydroxide; at 95℃; for 17h;	To a solution of NaOH (40 mL, 25% in H20) was added <strong>[75344-77-3]4-bromo-3,5-dimethylbenzonitrile</strong> (2.0 g, 9.52 mmol), the reaction was warmed to 95 C, stirred for about17 h. Cooled to ambient temperature, the solution was adjusted to the pH value of 1-2 with 12N HC1, the solid was collected by filtration to give the crude product as a white solid (2.3 g,99.0%). MS (ESI) m/e [M+1] 228.3 and 230.3.

Reference： [1]Patent: WO2019/195634,2019,A1 .Location in patent: Page/Page column 223-224
[2]Patent: WO2016/105564,2016,A1 .Location in patent: Paragraph 0339
[3]Patent: WO2019/34009,2019,A1 .Location in patent: Paragraph 0200-0202

37
[ 24596-19-8 ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: hydrogen bromide; sodium nitrite / water / 1 h / -10 °C 1.2: 1 h / 80 °C 2.1: n-butyllithium / tetrahydrofuran; hexane / 2 h / -78 °C 2.2: 2 h / 20 °C 3.1: trifluoroacetic acid / dichloromethane / 9 h / 20 °C
	Multi-step reaction with 3 steps 1.1: hydrogen bromide / water / 85 °C 1.2: -10 °C 2.1: n-butyllithium / -78 °C 2.2: 20 °C 3.1: trifluoroacetic acid / dichloromethane / 9 h / 20 °C

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF TOKYO - JP2018/90535, 2018, A
[2]Takahashi, Shodai; Hanaoka, Kenjiro; Okubo, Yohei; Echizen, Honami; Ikeno, Takayuki; Komatsu, Toru; Ueno, Tasuku; Hirose, Kenzo; Iino, Masamitsu; Nagano, Tetsuo; Urano, Yasuteru [Chemistry - An Asian Journal, 2020, vol. 15, # 4, p. 524 - 530]

38
[ 100189-84-2 ]
[ 7697-32-7 ]

Reference： [1]Patent: JP2018/90535,2018,A
[2]Chemistry - An Asian Journal,2020,vol. 15,p. 524 - 530

39
4-bromo-3,5-dimethylbenzoic acid 1,1-dimethylethyl ester [ No CAS ]
[ 7697-32-7 ]

Yield	Reaction Conditions	Operation in experiment
72%	With trifluoroacetic acid In dichloromethane at 20℃; for 9h;	1.7 (7) Synthesis of 4-bromo-3,5-dimethylbenzoic acid (8) Tert-butyl 4-bromo-3,5-dimethylbenzoate (1.24 g, 4.4 mmol) was dissolved in DCM (5 mL), TFA (5 mL) was added, and the mixture was stirred at room temperature for 9 hours. The solvent was removed in vacuo and the residue was dissolved in saturated aqueous NaHCO 3 and washed with DCM. The aqueous phase was made acidic (pH 1) with 2 N hydrochloric acid, extracted with AcOEt and the organic phase dried with anhydrous Na 2 SO 4After drying, the solvent was removed under reduced pressure to give 4-bromo-3,5-dimethylbenzoic acid (726 mg, 72% yield).
72%	With trifluoroacetic acid In dichloromethane at 20℃; for 9h;

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF TOKYO - JP2018/90535, 2018, A Location in patent: Paragraph 0072; 0073; 0086; 0087
[2]Takahashi, Shodai; Hanaoka, Kenjiro; Okubo, Yohei; Echizen, Honami; Ikeno, Takayuki; Komatsu, Toru; Ueno, Tasuku; Hirose, Kenzo; Iino, Masamitsu; Nagano, Tetsuo; Urano, Yasuteru [Chemistry - An Asian Journal, 2020, vol. 15, # 4, p. 524 - 530]

40
[ 7697-32-7 ]
C₆₂H₇₁N₅O₂₀P⁽¹⁺⁾*C₂H₃O₂^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sec.-butyllithium / tetrahydrofuran; hexane / 0.33 h / Inert atmosphere 1.2: 0.25 h 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate / N,N-dimethyl-formamide / 8 h / 20 °C / Inert atmosphere

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF TOKYO - JP2018/90535, 2018, A

41
[ 7697-32-7 ]
C₅₀H₅₅N₅O₁₂P⁽¹⁺⁾*C₂F₃O₂^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sec.-butyllithium / tetrahydrofuran; hexane / 0.33 h / Inert atmosphere 1.2: 0.25 h 2.1: N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate / N,N-dimethyl-formamide / 8 h / 20 °C / Inert atmosphere 3.1: esterase / dimethyl sulfoxide; aq. phosphate buffer / 23 h / 37 °C / pH 7.4 / Enzymatic reaction
	Multi-step reaction with 3 steps 1.1: sec.-butyllithium / tetrahydrofuran / 0.33 h / -78 °C / Inert atmosphere 1.2: 0.25 h / -78 °C / Inert atmosphere 2.1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 8 h / 20 °C / Inert atmosphere 3.1: esterase / aq. phosphate buffer; dimethyl sulfoxide / 23 h / 37 °C / Enzymatic reaction

42
[ 7697-32-7 ]
C₁₈H₂₁N₂O₂P [ No CAS ]
[ 76-05-1 ]
C₂₇H₃₀N₂O₃P⁽¹⁺⁾*C₂F₃O₂^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9.3%	Stage #1: 4-bromo-3,5-dimethylbenzoic acid With sec.-butyllithium In tetrahydrofuran; hexane for 0.333333h; Inert atmosphere; Stage #2: C₁₈H₂₁N₂O₂P In tetrahydrofuran; hexane for 0.25h; Stage #3: trifluoroacetic acid In water; acetonitrile	1.9 (9) Synthesis of TMPR-pCOOH (10) 4-Bromo-3,5-dimethylbenzoic acid (195 mg, 0.85 mmol) was dissolved in THF (5 mL) under Ar substitution and s-BuLi (1.0 M hexane) (1.7 mL, 7 mmol), and the mixture was stirred for 20 minutes. To this was added P xanthone (38 mg, 0.12 mmol) dissolved in THF (4 mL), and the mixture was stirred for 15 minutes. thisWas added 2N hydrochloric acid (5 mL), and the organic solvent was removed under reduced pressure. The remaining solution was purified by HPLC (ODS silica gel, water / MeCN, 0.1% TFA) to obtain TMPR-pCOOH (6.2 mg, 9.3% yield).
9.3%	Stage #1: 4-bromo-3,5-dimethylbenzoic acid With sec.-butyllithium In tetrahydrofuran at -78℃; for 0.333333h; Inert atmosphere; Stage #2: C₁₈H₂₁N₂O₂P In tetrahydrofuran at -78℃; for 0.25h; Inert atmosphere; Stage #3: trifluoroacetic acid With silica gel In water; acetonitrile

Reference： [1]Current Patent Assignee: THE UNIVERSITY OF TOKYO - JP2018/90535, 2018, A Location in patent: Paragraph 0072; 0073; 0090; 0091
[2]Takahashi, Shodai; Hanaoka, Kenjiro; Okubo, Yohei; Echizen, Honami; Ikeno, Takayuki; Komatsu, Toru; Ueno, Tasuku; Hirose, Kenzo; Iino, Masamitsu; Nagano, Tetsuo; Urano, Yasuteru [Chemistry - An Asian Journal, 2020, vol. 15, # 4, p. 524 - 530]

43
[ 7697-32-7 ]
[ 861676-19-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / Cooling with ice 2.1: zinc; iodine / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 16 h / 80 °C

Reference： [1]Current Patent Assignee: EPIODYNE - WO2019/195634, 2019, A1

44
[ 7697-32-7 ]
tert-butyl (S)-(1-(2,6-dimethyl-4-(methylcarbamoyl)phenyl)-3-hydroxypropan-2-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / Cooling with ice 2.1: zinc; iodine / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 16 h / 80 °C 3.1: lithium borohydride / tetrahydrofuran / 20 °C / Cooling with ice; Reflux

Reference： [1]Current Patent Assignee: EPIODYNE - WO2019/195634, 2019, A1

45
[ 7697-32-7 ]
tert-butyl (S)-(1-(2,6-dimethyl-4-(methylcarbamoyl)phenyl)-3-(1,3-dioxoisoindolin-2-yl)propan-2-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / Cooling with ice 2.1: zinc; iodine / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 16 h / 80 °C 3.1: lithium borohydride / tetrahydrofuran / 20 °C / Cooling with ice; Reflux 4.1: di-isopropyl azodicarboxylate; triphenylphosphine / tetrahydrofuran / 20 °C / Inert atmosphere; Cooling with ice

Reference： [1]Current Patent Assignee: EPIODYNE - WO2019/195634, 2019, A1

46
[ 7697-32-7 ]
[ 593-51-1 ]
4-bromo-N,3,5-trimethylbenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide Cooling with ice;	2 Step 2: Synthesis of 4-Bromo-N.3.5-trimethylbenzamide (Int-5B) Int-5A (10.7 g, 46.7 mmol) was taken in dimethylformamide (150 ml) with methylamine hydrochloride (3.5 g, 51.4 mmol), A-(3-dimethylaminopropyl)-A’- ethylcarbodiimide hydrochloride (9.9 g, 51.4 mmol) and hydroxybenzotriazole (6.9 g, 51.4 mmol). The solution was cooled in an ice-bath and diisopropyl ethylamine (18 ml, 100 mmol) was added. After completion of the reaction, it was diluted with ethyl acetate and washed with dilute sodium bicarbonate solution. The organic layer was dried and then concentrated. The residue was purified on Combiflash using hexanes / ethyl acetate gradient to give the product (8.7 g, 77%) as a pale white powder. 1H NMR (400 MHz, CHLOROF ORM-<7) d ppm 7.42 - 7.48 (m, 2 H) 6.37 (br s, 1 H) 2.97 - 3.02 (m, 3 H), 2.34 - 2.48 (m, 6 H).

Reference： [1]Current Patent Assignee: EPIODYNE - WO2019/195634, 2019, A1 Location in patent: Page/Page column 223-224

47
[ 7697-32-7 ]
C₆₂H₇₁N₅O₂₀P⁽¹⁺⁾*C₂H₃O₂^(1-) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sec.-butyllithium / tetrahydrofuran / 0.33 h / -78 °C / Inert atmosphere 1.2: 0.25 h / -78 °C / Inert atmosphere 2.1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 8 h / 20 °C / Inert atmosphere

Reference： [1]Takahashi, Shodai; Hanaoka, Kenjiro; Okubo, Yohei; Echizen, Honami; Ikeno, Takayuki; Komatsu, Toru; Ueno, Tasuku; Hirose, Kenzo; Iino, Masamitsu; Nagano, Tetsuo; Urano, Yasuteru [Chemistry - An Asian Journal, 2020, vol. 15, # 4, p. 524 - 530]

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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amide Hydrolysis • Amide Hydrolysis • An Alkane are Prepared from an Haloalkane • Anhydride Hydrolysis • Arndt-Eistert Homologation • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Carbonation of Organometallics • Carboxylate Salt Formation • Carboxylic Acids React with Alcohols to Form Esters • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Decarboxylation of Substituted Propanedioic • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Esters Hydrolyze to Carboxylic Acids and Alcohols • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Hiyama Cross-Coupling Reaction • Hunsdiecker-Borodin Reaction • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Primary Alcohols Furnishes Carboxylic Acids • Passerini Reaction • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reactions of Dihalides • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Conversion of Carboxylic Acids into Acyl Halides • The Nitro Group Conver to the Amino Function • Ugi Reaction • Vilsmeier-Haack Reaction • Williamson Ether Syntheses

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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
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H242	Heating may cause a fire
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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
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Code	Phrase
H300	Fatal if swallowed
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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. 7697-32-7 ] {[proInfo.proName]}

Quality Control of [ 7697-32-7 ]

Related Doc. of [ 7697-32-7 ]

Product Details of [ 7697-32-7 ]

Safety of [ 7697-32-7 ]

Application In Synthesis of [ 7697-32-7 ]

[ 7697-32-7 ] Synthesis Path-Upstream 1~1

[ 7697-32-7 ] Synthesis Path-Downstream 1~47

Technical Information

Related Functional Groups of [ 7697-32-7 ]

Aryls

Bromides

Carboxylic Acids

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Physical hazards

Health hazards

Environmental hazards

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[ 7697-32-7 ]