[ CAS No. 1196541-47-5 ] {[proInfo.proName]}

Name: 1196541-47-5|(R)-N-(4-(3-Aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide|98+%
Brand: Ambeed
SKU: A690852
Price: 19.0 USD
Availability: InStock
Rating: 97 (25 reviews)

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 1196541-47-5 * Storage: {[proInfo.prStorage]}

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1196541-47-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1196541-47-5 ]

SDS Specification

Alternatived Products of [ 1196541-47-5 ]

Product Details of [ 1196541-47-5 ]

CAS No. :	1196541-47-5	MDL No. :	MFCD29048675
Formula :	C₁₆H₂₀BrN₅O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAZRWWGASYWYGB-SNVBAGLBSA-N
M.W :	378.27	Pubchem ID :	46917793
Synonyms :	ARRY-575;RG7741

Calculated chemistry of [ 1196541-47-5 ]

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	97.76
TPSA :	87.04 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.319 mg/ml ; 0.000843 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.599 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.0138 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

Safety of [ 1196541-47-5 ]

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 [ 1196541-47-5 ]

* 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 [ 1196541-47-5 ]
Downstream synthetic route of [ 1196541-47-5 ]

[ 1196541-47-5 ] Synthesis Path-Upstream 1~2

1
[ 1196508-04-9 ]
[ 1196541-47-5 ]

Yield	Reaction Conditions	Operation in experiment
78%	With sulfuric acid In tetrahydrofuran at 50℃; for 2 h; Inert atmosphere	(001011 To an inerted 1 L jacket reactor, equipped with a mechanic stirrer, a nitrogen/vacuum manifold, a thermocouple, and a condenser, were charged (R)-5-bromo-4- (3 -(tert-butoxycarbonylamino)piperidin- 1 -yl)-3-nitro- 1 H-pyrrolo [2,3 -bjpyridine (1:1 toluene solvate) (30.0 g, 1.00 equiv), tetrahydrofuran (180 mL, 6.00 mL/g), followed by 4.5 M sulfuric acid (36.1 mE, 3.00 equiv). The reaction mixture was stirred at 50 ± 5 °c for 2 h and then cooled to 20 °c. An aqueous piperazine solution (42.4 g dissolved in 190 mL of water) was added slowly at 25 °c followed by addition of 15.0 mE of sat’d brine. The aqueous bottom layer was removed. The resulting solution was stirred at 20 °c for 5 mm. Water (22.0 mL) was added. continuous distillation was conducted at 50 °c by adjusting the feed rate of ethanol to match the distillation rate until a total of 260 mE of ethanol was added. Water (340 mE) was added at 50 °c over 1 h. The resulting solid was isolated by filtration, washed with20percent ethanol in water (2 x 60 mL) and dried in a vacuum oven at 50 °C overnight to give 16.4g (78percent corrected yield) of (R)-5-bromo-4-(3 -amino)piperidin- l-yl)-3-(cyclopropanecarboxamido)- 1 H-pyrrolo[2,3-b]pyridine as a light yellow solid. (Note: The proton (‘H) and carbon-13 (‘3C) spectra of freebase product are very broad. Therefore, the spectra shown below are of freebase converted to a bis-HC1 salt.) ‘H NMR (300 MHz,DMSO-d6): 11.98 (br, 1H), 9.78 (s, 1H), 8.44 (br, 3H), 8.25 (s, 1H), 7.45 (d, J 2.4 Hz, 1H), 3.57 (m, 1H), 3.43 (m, 1H), 3.41 (m, 11-1), 3.28 (m, 1H), 3.14 (m, 111), 2.15 (m, 111),1.90 (penta, J= 6.5 Hz, 1H), 1.81 (m, 1H), 1.72 (m, 1H), 1.52 (m, 1H), 0.83 (m, 4H). ‘3C NMR (75 MHz, DMSO-d6): 172.9, 149.5, 145.9, 145.1, 121.9, 114.2, 113.1, 107.8, 53.8, 51.1, 47.5, 28.6, 24.37, 14.7, 7.55, 7.45. HRMS—ESI (m/z): [M + H] calcd for C16H21BrN5O, 378.0924; found, 378.0912.
16.4 g	With sulfuric acid; water In tetrahydrofuran at 45 - 55℃; for 2 h;	Step 4: Preparation of (i?)-5-bromo-4-(3-amino)piperidin-l-yl)-3- (cyclopropanecarboxamido)- 1 H-pyrrolo [2,3 -6]pyridine : [00101] To an inerted 1 L jacket reactor, equipped with a mechanic stirrer, a nitrogen/vacuum manifold, a thermocouple, and a condenser, were charged (i?)-5-bromo-4- (3-(tert-butoxycarbonylamino)piperidin-l-yl)-3-nitro-lH-pyrrolo[2,3-0]pyridine (1 : 1 toluene solvate) (30.0 g, 1.00 equiv), tetrahydrofuran (180 mL, 6.00 mL/g), followed by 4.5 M sulfuric acid (36.1 mL, 3.00 equiv). The reaction mixture was stirred at 50 ± 5 °C for 2 h and then cooled to 20 °C. An aqueous piperazine solution (42.4 g dissolved in 190 mL of water) was added slowly at 25 °C followed by addition of 15.0 mL of sat'd brine. The aqueous bottom layer was removed. The resulting solution was stirred at 20 °C for 5 min. Water (22.0 mL) was added. Continuous distillation was conducted at 50 °C by adjusting the feed rate of ethanol to match the distillation rate until a total of 260 mL of ethanol was added. Water (340 mL) was added at 50 °C over 1 h. The resulting solid was isolated by filtration, washed with 20percent ethanol in water (2 x 60 mL) and dried in a vacuum oven at 50 °C overnight to give 16.4 g (78percent corrected yield) of (i?)-5-bromo-4-(3-amino)piperidin-l-yl)-3- (cyclopropanecarboxamido)-l H-pyrrolo [2,3 -b]pyridine as a light yellow solid. (Note: The proton ( H) and carbon- 13 ( C) spectra of freebase product are very broad. Therefore, the spectra shown below are of freebase converted to a bis-HCl salt.) 1H NMR (300 MHz, DMSC ): δ 11.98 (br, 1H), 9.78 (s, 1H), 8.44 (br, 3H), 8.25 (s, 1H), 7.45 (d, J = 2.4 Hz, 1H), 3.57 (m, 1H), 3.43 (m, 1H), 3.41 (m, 1H), 3.28 (m, 1H), 3.14 (m, 1H), 2.15 (m, 1H), 1.90 (penta, J = 6.5 Hz, 1H), 1.81 (m, 1H), 1.72 (m, 1H), 1.52 (m, 1H), 0.83 (m, 4H). ¹³C NMR (75 MHz, DMSO- ₆): 5 172.9, 149.5, 145.9, 145.1, 121.9, 114.2, 113.1, 107.8, 53.8, 51.1, 47.5, 28.6, 24.37, 14.7, 7.55, 7.45. HRMS-ESI (m/z): [M + H]⁺ calcd for C₁₆H₂₁BrN₅0, 378.0924; found, 378.0912.

Reference： [1] Patent: WO2015/27090, 2015, A1, . Location in patent: Paragraph 00100; 00101
[2] Organic Process Research and Development, 2018, vol. 22, # 3, p. 344 - 350
[3] Patent: WO2015/27092, 2015, A1, . Location in patent: Paragraph 00100-00101

2
[ 309956-78-3 ]
[ 1196541-47-5 ]

Reference： [1] Patent: WO2015/27090, 2015, A1,
[2] Patent: WO2015/27092, 2015, A1,
[3] Organic Process Research and Development, 2018, vol. 22, # 3, p. 344 - 350
[4] Organic Process Research and Development, 2018, vol. 22, # 3, p. 344 - 350

[ 1196541-47-5 ] Synthesis Path-Downstream 1~15

1
[ 1196508-04-9 ]
[ 1196541-47-5 ]

Yield	Reaction Conditions	Operation in experiment
78%	With sulfuric acid; In tetrahydrofuran; at 50℃; for 2.0h;Inert atmosphere;	(001011 To an inerted 1 L jacket reactor, equipped with a mechanic stirrer, a nitrogen/vacuum manifold, a thermocouple, and a condenser, were charged (R)-5-bromo-4- (3 -(tert-butoxycarbonylamino)piperidin- 1 -yl)-3-nitro- 1 H-pyrrolo [2,3 -bjpyridine (1:1 toluene solvate) (30.0 g, 1.00 equiv), tetrahydrofuran (180 mL, 6.00 mL/g), followed by 4.5 M sulfuric acid (36.1 mE, 3.00 equiv). The reaction mixture was stirred at 50 ± 5 c for 2 h and then cooled to 20 c. An aqueous piperazine solution (42.4 g dissolved in 190 mL of water) was added slowly at 25 c followed by addition of 15.0 mE of sat?d brine. The aqueous bottom layer was removed. The resulting solution was stirred at 20 c for 5 mm. Water (22.0 mL) was added. continuous distillation was conducted at 50 c by adjusting the feed rate of ethanol to match the distillation rate until a total of 260 mE of ethanol was added. Water (340 mE) was added at 50 c over 1 h. The resulting solid was isolated by filtration, washed with20% ethanol in water (2 x 60 mL) and dried in a vacuum oven at 50 C overnight to give 16.4g (78% corrected yield) of (R)-5-bromo-4-(3 -amino)piperidin- l-yl)-3-(cyclopropanecarboxamido)- 1 H-pyrrolo[2,3-b]pyridine as a light yellow solid. (Note: The proton (?H) and carbon-13 (?3C) spectra of freebase product are very broad. Therefore, the spectra shown below are of freebase converted to a bis-HC1 salt.) ?H NMR (300 MHz,DMSO-d6): 11.98 (br, 1H), 9.78 (s, 1H), 8.44 (br, 3H), 8.25 (s, 1H), 7.45 (d, J 2.4 Hz, 1H), 3.57 (m, 1H), 3.43 (m, 1H), 3.41 (m, 11-1), 3.28 (m, 1H), 3.14 (m, 111), 2.15 (m, 111),1.90 (penta, J= 6.5 Hz, 1H), 1.81 (m, 1H), 1.72 (m, 1H), 1.52 (m, 1H), 0.83 (m, 4H). ?3C NMR (75 MHz, DMSO-d6): 172.9, 149.5, 145.9, 145.1, 121.9, 114.2, 113.1, 107.8, 53.8, 51.1, 47.5, 28.6, 24.37, 14.7, 7.55, 7.45. HRMS-ESI (m/z): [M + H] calcd for C16H21BrN5O, 378.0924; found, 378.0912.
16.4 g	With sulfuric acid; water; In tetrahydrofuran; at 45 - 55℃; for 2.0h;	Step 4: Preparation of (i?)-5-bromo-4-(3-amino)piperidin-l-yl)-3- (cyclopropanecarboxamido)- 1 H-pyrrolo [2,3 -6]pyridine : [00101] To an inerted 1 L jacket reactor, equipped with a mechanic stirrer, a nitrogen/vacuum manifold, a thermocouple, and a condenser, were charged (i?)-5-bromo-4- (3-(tert-butoxycarbonylamino)piperidin-l-yl)-3-nitro-lH-pyrrolo[2,3-0]pyridine (1 : 1 toluene solvate) (30.0 g, 1.00 equiv), tetrahydrofuran (180 mL, 6.00 mL/g), followed by 4.5 M sulfuric acid (36.1 mL, 3.00 equiv). The reaction mixture was stirred at 50 ± 5 C for 2 h and then cooled to 20 C. An aqueous piperazine solution (42.4 g dissolved in 190 mL of water) was added slowly at 25 C followed by addition of 15.0 mL of sat'd brine. The aqueous bottom layer was removed. The resulting solution was stirred at 20 C for 5 min. Water (22.0 mL) was added. Continuous distillation was conducted at 50 C by adjusting the feed rate of ethanol to match the distillation rate until a total of 260 mL of ethanol was added. Water (340 mL) was added at 50 C over 1 h. The resulting solid was isolated by filtration, washed with 20% ethanol in water (2 x 60 mL) and dried in a vacuum oven at 50 C overnight to give 16.4 g (78% corrected yield) of (i?)-5-bromo-4-(3-amino)piperidin-l-yl)-3- (cyclopropanecarboxamido)-l H-pyrrolo [2,3 -b]pyridine as a light yellow solid. (Note: The proton ( H) and carbon- 13 ( C) spectra of freebase product are very broad. Therefore, the spectra shown below are of freebase converted to a bis-HCl salt.) 1H NMR (300 MHz, DMSC ): delta 11.98 (br, 1H), 9.78 (s, 1H), 8.44 (br, 3H), 8.25 (s, 1H), 7.45 (d, J = 2.4 Hz, 1H), 3.57 (m, 1H), 3.43 (m, 1H), 3.41 (m, 1H), 3.28 (m, 1H), 3.14 (m, 1H), 2.15 (m, 1H), 1.90 (penta, J = 6.5 Hz, 1H), 1.81 (m, 1H), 1.72 (m, 1H), 1.52 (m, 1H), 0.83 (m, 4H). 13C NMR (75 MHz, DMSO- 6): 5 172.9, 149.5, 145.9, 145.1, 121.9, 114.2, 113.1, 107.8, 53.8, 51.1, 47.5, 28.6, 24.37, 14.7, 7.55, 7.45. HRMS-ESI (m/z): [M + H]+ calcd for C16H21BrN50, 378.0924; found, 378.0912.

Reference： [1]Patent: WO2015/27090,2015,A1 .Location in patent: Paragraph 00100; 00101
[2]Organic Process Research and Development,2018,vol. 22,p. 344 - 350
[3]Patent: WO2015/27092,2015,A1 .Location in patent: Paragraph 00100-00101

2
5-bromo-4-chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
[ 1196541-47-5 ]

Reference： [1]Patent: WO2015/27090,2015,A1
[2]Patent: WO2015/27092,2015,A1
[3]Organic Process Research and Development,2018,vol. 22,p. 344 - 350
[4]Organic Process Research and Development,2018,vol. 22,p. 344 - 350

3
[ 309956-78-3 ]
[ 1196541-47-5 ]

4
(R)-5-bromo-4-(3-(tert-butoxycarbonylamino)piperidin-1-yl)-3-nitro-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
[ 1196541-47-5 ]

5
[ 594-45-6 ]
[ 1196541-47-5 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide mono-ethanesulfonic acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetone; at 20℃; for 24.0h;	(R)-N-(4-(3-aminopiperidin-1 -yl)-5-bromo- 1 H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamidemono-ethanesulfonic acid salt: Approximately 10 g of (R)-N-(4-(3-aminopiperidin- 1 -yl)-5-bromo-1 H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide was weighed into a XRPD500 mL round-bottom flask, andthen approximately 500 mLof acetone was added. 1.0 equivalents of ethanesulfonic acid DSCwas slowly titrated into the sample. The suspension was keptTGAstirnng on a magnetic stirrer at room temperature. Afier 24hrs, the remaining solid was isolated by vacuum filtering.After that, the wet cake was suspended with 180 mL acetone 10234]purification. The purified solid samples were isolated by vatedvacuum filtering and dried under reduced pressure at roomtemperature. The physical properties of the non-solvatedmono-esylate salt of (R)-N-(4-(3-aminopiperidin- l-yl)-5-bromo-1 H-pyrrolo[2 3-b]pyridin-3-yl)cyclopropanecar-boxamide are summarized in Table 44 below.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0233

6
[ 594-45-6 ]
[ 1196541-47-5 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide di-ethanesulfonic acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; for 24.0h;	Method A: (R)-N-(4-(3-aminopipedin-1 -yl)-5- bromo-1 H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecar- boxamide (40mg, 0.11 mmol) was dissolved in about 1 mL of tetrahydroffiran. Ethanesulfonic acid (0.22 mmol, 24.5 mg) was added and the resulting suspension stirred for one day. The solids were isolated by centrifugation.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0227

7
[ 1196541-47-5 ]
[ 98-11-3 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide di-benzenesulfonic acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; for 24.0h;	10235] Method A: Approximately 40 mg of (R)-N-(4-(3- aminopiperidin-1 -yl)-5-bromo- 1H-pyrrolo[2,3-b]pyridin-3- yl)cyclopropanecarboxamide was weighed into a 4 mL vial and suspended with suitable amount of THF, then 2 equivalents of benzenesulfonic acid was added. The mixture was stirred for 1 day.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0235

8
[ 75-75-2 ]
[ 1196541-47-5 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide mono-methanesulfonic acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In acetone; at 20℃; for 24.0h;	10231] (R)-N-(4-(3-aminopiperidin-1 -yl)-5-bromo- 1 Hpyrrolo[2,3-b]pyridin-3-yl )cyclopropanecarboxamide mono-methanesulfonic acid salt: Approximately 5.0 g of (R)-N-(4-(3-aminopiperidin-1 -yl)-5-bromo- 1H-pyrrolo[2, 3-b]pyridin-3-yl)cyclopropanecarboxamide was weighed into a 500 mL of round-bottom flask, and then approximately 250 mL of acetone was added. 1.0 equivalents of methanesulfonic acid was slowly titrated into the reaction bulb. The suspension was kept stirring on a magnetic stirrer at room temperature. After 24 hrs, the remaining solid was separated by vacuum filtration. The wet cake was dried under reduced pressure at 35 C. overnight. The physical properties of the non-solvated mono-mesylate salt of (R)-N-(4-(3-aminopi-peridin-1 -yl)-5-bromo- 1 H-pyrrolo[2,3-b]pyridin-3-yl)cy- clopropanecarboxamide are summarized in Table 42 below.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0231

9
[ 75-75-2 ]
[ 1196541-47-5 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide di-methanesulfonic acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; for 24.0h;	Method B: (R)-N-(4-(3-aminopipendin-1 -yl)-5- bromo-1 H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecar-boxamide (40mg, 0.11 mmol) was dissolved in about 1 mL oftetrahydroffiran. Methanesulfonic acid (0.22 mmol, 20.3 mg)was added and the resulting suspension stirred for one day.The solids were isolated by centrifugation.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0223

10
[ 1196541-47-5 ]
[ 104-15-4 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide di-toluenesulfonic acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; isopropyl alcohol; at 20℃; for 24.0h;	Method B: (R)-N-(4-(3-aminopiperidin-1-yl)-5- bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecar- boxamide (40 mg) was weighed into a 4 mL centriffige tube and added into 2 mL of IPA (isopropanol) to form a suspen- sion. An appropriate amount of toluenesulfonic acid mono- hydrate (43 mg, content 99%) was added into the suspension to keep the molar ratio of API: acid equal to 1:2.1. The suspension was mixed completely on a rotary shaker for 1 day at room temperature. The precipitation were centrifuged at 10,000 rpm for 3 minutes, and dried under reduced pressure for 1 day at room temperature.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0240

11
[ 110-04-3 ]
[ 1196541-47-5 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide ethanedisulfonic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol; at 20℃; for 24.0h;	Method B: (R)-N-(4-(3-aminopiperidin- 1 -yl)-5- bromo-1 H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecar- boxamide (.-1 5 g) was weighed into a 250 mL round-bottom flask, and then 230 mL of isopropanol was added. 1.0 equivalent of 1 ,2-ethanedisulfonic acid was slowly added into the sample. Then the suspension was kept stirring on a magnetic stirrer at room temperature for 24 hrs. Afier that, acetone was added in order to obtain more solid precipitation. The solid was isolated by vacuum filtering. The sample was purified with acetone and dried under reduced pressure at 40 C. overnight.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0169

12
[ 1196541-47-5 ]
[ 110-17-8 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide fumaric acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; for 24.0h;	(R)-N-(4-(3-aminopiperidin-1 -yl)-5-bromo- 1H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide fumaric acid salt hydrate: (R)-N-(4-(3-aminopiperidin-1 - yl)-5-bromo-1 H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropan- ecarboxamide (102 mg) was suspended in ethyl acetate (15 mL). Fumaric acid (34.5 mg) was added and the suspension stirred for 1 day. The solid was isolated by centrifugation and dried at room temperature under vacuum. The solid was exposed to 100% RH at room temperature for 3 days and then analyzed.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0171

13
[ 1196541-47-5 ]
[ 64-19-7 ]
(R)-N-(4-(3-aminopiperidin-1-yl)-5-bromo-1H-pyrrolo[2,3]-pyridin-3-yl)cyclopropanecarboxamide acitic acid salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; for 168.0h;	Acetic acid salt of (R)-N-(4-(3-aminopiperidin-1 - yl)-5-bromo-1 H-pyrrolo[2,3-pyridin-3-yl)cyclopropanecar- boxamide: (R)-N-(4-(3-aminopiperidin- 1 -yl)-5-bromo- 1 H-pyrrolo[2,3-b]pyridin-3-yl)cyclopropanecarboxamide(104 mg) was suspended in ethyl acetate (15 mE). Acetic acid (1.32 mE of a 0.2 mol/L solution in ethyl acetate) was added. The suspension was stirred for 1 week and the solid isolated by centrifugation and then analyzed. The physical properties of the non-solvated acetic acid salt of(R)-N-(4-(3-aminopi- peridin- 1 -yl)-5-bromo-1 H-pyrrolo[2,3-b]pyridin-3-yl)cy- clopropanecarboxamide are summarized in Table 1 below.

Reference： [1]Patent: US2016/251350,2016,A1 .Location in patent: Paragraph 0166

14
C₁₇H₂₄BrN₅O₂ [ No CAS ]
[ 1196541-47-5 ]

Reference： [1]Organic Process Research and Development,2018,vol. 22,p. 344 - 350

15
[ 70-18-8 ]
[ 1196541-47-5 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
	With NADPH; magnesium(II) chloride In aq. phosphate buffer Microbiological reaction;

Reference： [1]Zhang, Chenghong; Cho, Sungjoon; Napolitano, José G.; Russell, David; Gu, Christine; Deese, Alan; Han, Chong; Chen, Yuan; Ma, Shuguang [Xenobiotica, 2022, vol. 52, # 3, p. 219 - 228]

Same Skeleton Products

Related Products

Historical Records

Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
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. 1196541-47-5 ] {[proInfo.proName]}

Quality Control of [ 1196541-47-5 ]

Related Doc. of [ 1196541-47-5 ]

Product Details of [ 1196541-47-5 ]

Calculated chemistry of [ 1196541-47-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1196541-47-5 ]

Application In Synthesis of [ 1196541-47-5 ]

[ 1196541-47-5 ] Synthesis Path-Upstream 1~2

[ 1196541-47-5 ] Synthesis Path-Downstream 1~15

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry