[ CAS No. 17288-35-6 ]

Name: 17288-35-6|1H-Pyrrolo[3,2-b]pyridine-2-carboxylic acid|98%
Brand: Ambeed
SKU: A144994
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Quality Control of [ 17288-35-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 17288-35-6 ]

Product Details of [ 17288-35-6 ]

CAS No. :	17288-35-6	MDL No. :	MFCD09955613
Formula :	C₈H₆N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBHQUFPZXCNYKN-UHFFFAOYSA-N
M.W :	162.15 g/mol	Pubchem ID :	22612670
Synonyms :

Calculated chemistry of [ 17288-35-6 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.05
TPSA :	65.98 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.95 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.03 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.863 mg/ml ; 0.00532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 17288-35-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 17288-35-6 ]

* 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 [ 17288-35-6 ]
Downstream synthetic route of [ 17288-35-6 ]

[ 17288-35-6 ] Synthesis Path-Upstream 1~15

1
[ 17288-32-3 ]
[ 17288-35-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	Stage #1: With lithium hydroxide In ethanol; water for 16 h; Stage #2: Acidic conditions	3-Amino-2-chloro-pyridine 4f (150 mg, 1.17 mmol), ethyl pyruvate 8 (0.25 ml, 2.00 mmol), pyridinium p-toluenesulfonate, (73 mg, 0.29 mmol) and tetraethoxy-silane (0.26 ml, 1.18 mmol) were suspended in 0.4 ml pyridine and stirred for 24 h at 20 °C. Afterwards Pd[P(C₆H₆)₃]₄ (70 mg, 0.06 mmol) and N,N-dicyclohexylmethylamine (0.35 ml, 2.06 mmol) were added and the reaction mixture was heated in a microwave oven to 160 °C for 20 min. The reaction mixture is diluted with 100 ml dichloromethan and extracted two times with 50 ml of a half saturated aqueous sodium hydrogencarbonat solution. The organic layer was dried with sodium sulfate, the solvent was evaporated under reduced pressure and the crude product was purified using chromatography method P3, yielding 190 mg (1.00 mmol) of 1H-Pyrrolo[3,2-b]pyridine-2-carboxylic acid ethyl ester. The ester was dissolved in 17 ml ethanol and 5 ml water. To this solution lithium hydroxide (120 mg, 5.00 mmol) was added. After 16 h the pH value of the reaction mixture was adjusted to pH 4 and the solvent is evaporated in vacuum. The crude product was purified using an acid ion exchanger (Strata-X-C, Phenomenex), yielding of 155 mg (82percent) of the title compound. Purity by method A1: >95percent; MS (ESI) m/z 163 (M + H)⁺; ¹H NMR (DMSO) δ (ppm) 13.34 (br, 1H), 8.77 (d, J = 5.3 Hz, 1H), 8.53 (d, J = 8.3 Hz, 1H), 7.73 (dd, J = 5.4 Hz, J = 8.3 Hz, 1H), 7.33 (br, 1H); ¹³C NMR (500 MHz, DMSO) δ (ppm) 161.4 (s), 138.0 (s), 136.1 (s), 135.8 (s), 132.7 (s), 128.6 (s), 119.6 (s), 101.2 (s).

Reference： [1] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 660 - 668
[2] Patent: WO2004/104001, 2004, A2, . Location in patent: Page 42-43

2
[ 39856-58-1 ]
[ 127-17-3 ]
[ 17288-35-6 ]

Reference： [1] Patent: EP1479680, 2004, A1, . Location in patent: Page 48

3
[ 17288-32-3 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

4
[ 18699-87-1 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045
[2] Patent: WO2004/104001, 2004, A2,

5
[ 5470-18-8 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045
[2] Patent: WO2004/104001, 2004, A2,

6
[ 17288-30-1 ]
[ 17288-35-6 ]

Reference： [1] Patent: WO2004/104001, 2004, A2,

7
[ 23596-34-1 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

8
[ 64362-41-0 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

9
[ 18699-87-1 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

10
[ 5470-18-8 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

11
[ 23596-34-1 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

12
[ 64362-41-0 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

13
[ 67-56-1 ]
[ 17288-32-3 ]
[ 394223-19-9 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1] Organic Process Research and Development, 2011, vol. 15, # 5, p. 1040 - 1045

14
[ 6298-19-7 ]
[ 17288-35-6 ]

Reference： [1] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 660 - 668

15
[ 64-17-5 ]
[ 17288-35-6 ]
[ 17288-32-3 ]

Reference： [1] Patent: WO2018/119395, 2018, A1, . Location in patent: Page/Page column 134; 135
[2] Patent: WO2018/195075, 2018, A1, . Location in patent: Page/Page column 55; 100; 101

[ 17288-35-6 ] Synthesis Path-Downstream 1~52

2
[ 39856-58-1 ]
[ 127-17-3 ]
[ 17288-35-6 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; triphenylphosphine;palladium diacetate; In DMF (N,N-dimethyl-formamide); at 100℃; for 4h;	1.22 ml 2-oxo-propionic acid, 0.26 g palladium acetate and 3.20 ml triethylamine were added to a solution of 1.00 g 2-bromo-pyridin-3-yl amine and 1.21 g triphenyl-phosphine in 10 ml N,N-dimethylformamide. The reaction mixture was stirred for 4 hours at 100C. After removal of the solvent under reduced pressure, the residue was purified by column chromatography on silica gel with dichloromethane/ methanol as eluent. Yield: 260 mg MS(ES+): m/e=163. 1H-NMR (400 MHz, DMSO/TMS): delta = 13.30 (s, 1H); 12.00 (s, 1H); 8.45 (d, 1H); 7.82 (d, 1H); 7.25 (dd, 1H); 7.14 (s, 1H)

Reference： [1]Patent: EP1479680,2004,A1 .Location in patent: Page 48

3
[ 67-56-1 ]
[ 17288-35-6 ]
1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid methyl ester hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; at 60℃; for 6h;	A solution of 130 mg <strong>[17288-35-6]1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid</strong> in 5 ml of a 8 N solution of hydrochloric acid in methanol was stirred at 60C for 6 hours. Removal of the solvent under reduced pressure yielded a white solid, which was coevaporated twice with 5 ml toluene. The product was obtained as its hydrochloride. Yield: 150 mg MS(ES+): m/e=177. 1H-N M R (400 MHz, DMSO/TMS): delta = 13.60 (s, 1H); 8.86 (d, 1H); 8.59 (d, 1H); 7.82 (dd, 1H); 7.41 (s, 1H); 3.99.(s, 3H).

Reference： [1]Patent: EP1479680,2004,A1 .Location in patent: Page 48

4
[ 1758-46-9 ]
[ 17288-35-6 ]
1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid (2-phenoxyethyl)amide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; for 20h;	To a solution of 1H PYRROLO [3, 2-b] pyridine-2-carboxylic acid (Preparation 32, 50MG, 0. 31MMOL) in DMF (5ML), was added 2-phenoxyethylamine (44AL, 0. 34MMOL), DIPEA (118muL, 0. 68mmol) and HOBt (42mg, 0. 31MMOL) sequentially. The reaction mixture was stirred for 5min prior to the addition of EDCI (42mg, 0. 22MMOL) in one portion. The resulting mixture was stirred for 20h at rt and partitioned between ethyl acetate (50ML) and water (20mL). The layers were separated and the aqueous phase extracted with ethyl acetate (2 x 30mL). The combined organic fractions were washed with brine (20mL), dried (MGS04), filtered and concentrated in vacuo to give an oil. Trituration with diethyl ether/isohexane and collection by filtration gave, after air-drying, the title compound as a cream coloured solid. aH (D6 DMSO): 3.48 (2H, m), 4.14 (2H, t), 6.94 (3H, m), 7.17 (1H, dd), 7.28 (3H, m), 7.77 (1H, d), 8. 37 (1H, dd), 8. 86 (1H, t); m/z (ES+) = 282 [M+ H] + ; RT = 2. 60MIN.

Reference： [1]Patent: WO2004/104001,2004,A2 .Location in patent: Page 87-88

5
[ 17288-32-3 ]
[ 17288-35-6 ]

Yield	Reaction Conditions	Operation in experiment
82%		3-Amino-2-chloro-pyridine 4f (150 mg, 1.17 mmol), ethyl pyruvate 8 (0.25 ml, 2.00 mmol), pyridinium p-toluenesulfonate, (73 mg, 0.29 mmol) and tetraethoxy-silane (0.26 ml, 1.18 mmol) were suspended in 0.4 ml pyridine and stirred for 24 h at 20 °C. Afterwards Pd[P(C6H6)3]4 (70 mg, 0.06 mmol) and N,N-dicyclohexylmethylamine (0.35 ml, 2.06 mmol) were added and the reaction mixture was heated in a microwave oven to 160 °C for 20 min. The reaction mixture is diluted with 100 ml dichloromethan and extracted two times with 50 ml of a half saturated aqueous sodium hydrogencarbonat solution. The organic layer was dried with sodium sulfate, the solvent was evaporated under reduced pressure and the crude product was purified using chromatography method P3, yielding 190 mg (1.00 mmol) of 1H-Pyrrolo[3,2-b]pyridine-2-carboxylic acid ethyl ester. The ester was dissolved in 17 ml ethanol and 5 ml water. To this solution lithium hydroxide (120 mg, 5.00 mmol) was added. After 16 h the pH value of the reaction mixture was adjusted to pH 4 and the solvent is evaporated in vacuum. The crude product was purified using an acid ion exchanger (Strata-X-C, Phenomenex), yielding of 155 mg (82percent) of the title compound. Purity by method A1: >95percent; MS (ESI) m/z 163 (M + H)+; 1H NMR (DMSO) delta (ppm) 13.34 (br, 1H), 8.77 (d, J = 5.3 Hz, 1H), 8.53 (d, J = 8.3 Hz, 1H), 7.73 (dd, J = 5.4 Hz, J = 8.3 Hz, 1H), 7.33 (br, 1H); 13C NMR (500 MHz, DMSO) delta (ppm) 161.4 (s), 138.0 (s), 136.1 (s), 135.8 (s), 132.7 (s), 128.6 (s), 119.6 (s), 101.2 (s).
	With sodium hydroxide; water; for 3h;Heating / reflux;	A suspension of 1H PYRROLO [3,2-b] pyridine-2-carboxylic acid ethyl ester (Preparation 31,0. 34g, 1. 77MMOL) in aqueous sodium hydroxide solution (2M, lOmL) was heated under reflux for 3h and the resulting solution was allowed to cool to rt. The pH was adjusted to 4 by addition of glacial acetic acid. Excess acetic acid was removed in vacuo and the resulting suspension cooled to 0°C and then left standing at rt for 16h. The resulting beige precipitate was collected by filtration and dried to give the title compound as a beige solid. 8H (d6 DMSO): 7.12 (1H, s), 7.23 (1H, dd), 7.79 (1H, d), 8.42 (1H, dd).

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 54,p. 660 - 668
[2]Patent: WO2004/104001,2004,A2 .Location in patent: Page 42-43

6
[ 67-56-1 ]
[ 17288-32-3 ]
[ 394223-19-9 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

7
[ 18699-87-1 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

8
[ 18699-87-1 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045
[2]Patent: WO2004/104001,2004,A2

9
[ 5470-18-8 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

10
[ 5470-18-8 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045
[2]Patent: WO2004/104001,2004,A2

11
[ 23596-34-1 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

12
[ 23596-34-1 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

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[ 64362-41-0 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

14
[ 64362-41-0 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

15
[ 17288-32-3 ]
[ 853685-35-5 ]
[ 17288-35-6 ]

Reference： [1]Organic process research and development,2011,vol. 15,p. 1040 - 1045

16
[ 109-01-3 ]
[ 17288-35-6 ]
[ 1394078-28-4 ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: (5-Chloro-7-fluoro-1H-indole-2-yl)-carboxylic acid (5a) (50 mg, 0.23 mmol), N,N-diisopropylethylamine (82 mul, 0.47 mmol) and 2-(7-Aza-1H-benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate (89 mg, 0.23 mmol) were dissolved in 550 mul N,N-dimethylformamide. After stirring for 10 min 4-methyl-piperazin 6a (26 mul, 0.23 mmol) was added and the reaction mixture was stirred for 16 h at 20 C. The solvent was evaporated under reduced pressure and the crude product was purified using chromatography method P1, yielding 37 mg (53%) of the title compound.

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 54,p. 660 - 668

17
[ 6298-19-7 ]
[ 17288-35-6 ]

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 54,p. 660 - 668

18
[ 17288-35-6 ]
[ 439117-44-9 ]
(S)-N-(2-(aminomethyl)-5-chlorobenzyl)-1-(1H-pyrrolo[3,2-b]pyridine-2-carbonyl)pyrrolidine-2-carboxamide hydrochloride [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 553 - 557

19
[ 17288-35-6 ]
[ 439117-44-9 ]
ClH*C₂₆H₃₀ClN₅O₄ [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 553 - 557

20
[ 17288-35-6 ]
C₂₆H₂₂N₉O₆S₂^(1-)*Na⁽¹⁺⁾ [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 124,p. 698 - 712

21
[ 17288-35-6 ]
C₉H₆N₄O [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 124,p. 698 - 712

22
[ 530-62-1 ]
[ 17288-35-6 ]
C₁₁H₈N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 20℃; for 0.666667h;	General procedure: (Method A) To a suspension of 18f (1.16 g, 5.74 mmol) in DMF (10 ml) was added CDI (973 mg, 6 mmol) and then the mixture was stirred at room temperature for 40 min. To the mixture was added sodium cyanamide (845 mg, 13.1 mmol), followed by stirring at room temperature for 1 h. The mixture was then diluted with H2O, and the pH was adjusted to 6.1 with 2 M/L hydrochloric acid, and the precipitated solid was filtered. The solid obtained was suspended in MeOH and the pH was adjusted to 6.1 with 1 M/L MeONa/MeOH, and then evaporated to give compound 19f (1.33 g, 93%) as a solid.

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 124,p. 698 - 712

23
[ 17288-35-6 ]
1-(tert-butyl) 2-methyl 3-bromo-1H-pyrrolo[3,2-b]pyridine-1,2-dicarboxylate [ No CAS ]

Reference： [1]Patent: WO2017/136871,2017,A1

24
[ 17288-35-6 ]
methyl 3-(4-(N,N-dimethylaminosulfonyl)benzyl)-1H-pyrrolo[3.2-b]pyridine-2-carboxylate [ No CAS ]

Reference： [1]Patent: WO2017/136871,2017,A1

25
[ 17288-35-6 ]
4-((2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl)-N,N-dimethylbenzenesulfonamide [ No CAS ]

Reference： [1]Patent: WO2017/136871,2017,A1

26
[ 17288-35-6 ]
4-((2-formyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl)-N,N-dimethylbenzenesulfonamide [ No CAS ]

Reference： [1]Patent: WO2017/136871,2017,A1

27
[ 17288-35-6 ]
[ 18107-18-1 ]
[ 394223-19-9 ]

Yield	Reaction Conditions	Operation in experiment
60%	In hexane; N,N-dimethyl-formamide; at 20℃; for 0.5h;Cooling with ice;	Diazomethyl(trimethyl)silane (2 M in hexane, 2.25 mL, 4.50 mmol) was added drop- wise to a suspension of l/ -pyrrolo[3,2-b]pyridine-2-carboxylic acid (486 mg, 3.00 mmol) in DMF (4.5 mL). After the complete addition, the ice-bath was removed and the mixture was stirred at ambient temperature for 30 min. The reaction mixture was diluted with water (50 mL), and the resulting suspension was stirred at rt for 15 min. The solid was filtered, washed with water, and dried in an oven at 60 C for 1 h to afford methyl l /-pynOlo[ 3,2-b]pyridine-2-carboxylate (315 mg, 60%) as a pale yellow solid. NMR (300 MHz, CDCI3) delta ppm: 9.08 (s, 1H), 8.60 (dd, J = 4.5, 1.4 Hz, 1 H), 7.78 (dt, .7 = 8.4, 1.2 Hz, 1H), 7.42 (dd, J = 2.1 , 1.0 Hz, 1 H), 7.28 (dd, J = 8.4, 4.5 Hz, 1 11 ). 4.01 (s, 3H).

Reference： [1]Patent: WO2017/136871,2017,A1 .Location in patent: Paragraph 0260

28
tert-butyl N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate [ No CAS ]
[ 17288-35-6 ]
C₂₁H₃₀N₄O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
0.7 g		To a mixture of 1H-pyrrolo[3,2-bjpyridine-2-carboxylic acid (1.35 g, 8.3 mmol, 1.0 eq) and HATU (3.2 g, 8.3 mmol, 1.0 eq) in 10 mL of DMF was added TEA (1.3 g, 12.5 mmol, 1.7 mL, 1.5 eq) in one portion at 15C. Themixture was stirred at 15C for 30 mm, then amine 2 (2.0 g, 8.3 mmol, 1.0 eq) was added andthe mixture was stirred at 15C for 12 hours. The reaction mixture was quenched by addition20 ml. of water, then extracted three times with 30 mL of EtOAc. The combined organicphases were washed three times with 30 mL of brine, dried over Na2SO4, filtered and concentrated under reduced pressure to give a residue, which was purified by column chromatography (Si02, eluting with a gradient of petroleum ether: ethyl acetate = 15:1 to 0:1) to give 0.7 g of amide 74 (22% yield) as a light yellow solid.

Reference： [1]Patent: WO2018/119395,2018,A1 .Location in patent: Page/Page column 121; 122

29
C₁₈H₃₀N₂O*(x)ClH [ No CAS ]
[ 76-05-1 ]
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₆H₃₄N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A mixture of 1H-pyrrolo [3 ,2-bj pyridine2-carboxylic acid (9.5 mg, 58.5 imol, 1 eq) , HATU (22.3 mg, 58.5 imol, 1 eq) , TEA (11.9 mg, 117 imol, 16.3 .iL, 2 eq) in 1 mL of DMF was stirred at 15C for 0.5 hour, then compound77a (cis) (17 mg, 58.5 jimol, 1 eq, HC1 salt) was added and the mixture was stirred at 15 C for11.5 hours. The reaction mixture was filtered. The residue was purified by prep-HPLC (TFA condition) to give 11 mg of compound 408 (19.6 imol, 34% yield, 97.9% purity, TFA salt) as a light yellow solid. 1H NMR (400MHz, METHANOL-c/4) oe = 8.71 (br d, J=5.5 Hz, 1H), 8.62 (d, J=8.3 Hz, 1H),7.80 (dd, J=5.8, 8.3 Hz, 1H), 7.58 (br s, 2H), 7.03 (br s, 3H), 3.93 - 3.77 (m, 4H), 3.53 (br d,J=6.4 Hz, 2H), 3.08 (br s, 1H), 2.17 - 1.75 (m, 1OH), 1.67 (br s, 3H), 1.44 - 1.26 (m, 2H), 1.20(br t, J=6.7 Hz, 3H)LCMS (ESI+): m/z 435.2 (M+H)

Reference： [1]Patent: WO2018/119395,2018,A1 .Location in patent: Page/Page column 124; 125

30
C₁₇H₂₆N₂*(x)ClH [ No CAS ]
[ 76-05-1 ]
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₅H₃₀N₄O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53.5 mg		A mixture of 1H-pyrrolo [3 ,2-bj pyridine15 2-carboxylic acid (69 mg, 426 imol, 1 eq), HATU (162 mg, 426 imol, 1 eq), TEA (86 mg, 851 imol, 119 tL, 2 eq) in 2 mL of DMF was stirred at 15C for 0.5 hour, then compound 30(110 mg, 426 imol, 1 eq, HC1 salt) was added at 15C and the mixture was stirred at 15C for 11.5 hours. The mixture was filtered and the filtrate was purified by prep-HPLC (TFA condition) to give 53.5 mg of compound 418 (98 imol, 23% yield, 95.0% purity, TFA salt) as a brown solid. ?H NMR (400MHz, METHANOL-c/4) oe = 8.67 (d, J=5.6 Hz, 1H), 8.62 (d, J=8.3 Hz, 1H), 7.78(dd, J5.7, 8.3 Hz, 1H), 7.69 - 7.27 (m, SH), 7.22 - 6.90 (m, 1H), 3.90 (br s, 1H), 3.66 - 3.48(m, 2H), 3.07 - 2.76 (m, 1H), 2.38 - 2.03 (m, 2H), 2.01 - 1.67 (m, 4H), 1.44 (br t, J=3.7 Hz,2H), 1.42-1.30 (m, 4H), 1.27 (brt,J=7.OHz, 2H), 1.29- 1.24(m, 1H)LCMS (ESI+): m/z 403.3 (M+H)

Reference： [1]Patent: WO2018/119395,2018,A1 .Location in patent: Page/Page column 131; 132

31
C₁₆H₂₄N₂O₂ [ No CAS ]
[ 17288-35-6 ]
C₂₄H₂₈N₄O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%	With triethylamine; HATU; In N,N-dimethyl-formamide; at 15℃; for 12h;Inert atmosphere;	A mixture of compound 20 (200.0 mg,723.7 imo1, 1.0 eq), 1H-pyrrolo[3, 2-bj pyridine-2-carboxylic acid (117.3 mg, 723.7 imo1, 1.0 eq), HATU (275 mg, 724 imo1, 1.0 eq), TEA (146.5 mg, 1.5 imo1, 2.0 eq) in 6 mL of DMF was degassed and purged with N2 three times. The mixture was stirred at 15C for 12 hours under N2 atmosphere. The reaction was monitored by LCMS and allowed to run until complete. The reaction mixture was partitioned between 10 mL of water and 20 mL of ethyl acetate. The organic phase was separated, washed three times with 30 mL of water and 10 mLof brine, dried over Na2SO4, filtered and concentrated under reduced pressure to give the cmde product, which was purified by prep-TLC (ethyl acetate:petroleum ether=3: 1) to give 100 mg of compound 24 (33% yield) as a colorless gum.

Reference： [1]Patent: WO2018/119395,2018,A1 .Location in patent: Page/Page column 86; 87

32
[ 17288-35-6 ]
C₁₆H₂₂N₄O [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

33
[ 17288-35-6 ]
C₁₆H₂₄N₂O₃Si [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1
[2]Patent: WO2018/195075,2018,A1

34
[ 17288-35-6 ]
C₁₄H₂₀N₂O₃Si [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1
[2]Patent: WO2018/195075,2018,A1

35
[ 17288-35-6 ]
C₁₄H₁₉ClN₂O₂Si [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1
[2]Patent: WO2018/195075,2018,A1

36
[ 17288-35-6 ]
C₃₀H₃₉F₃N₄O₄Si [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

37
[ 17288-35-6 ]
C₃₇H₄₄F₄N₄O₄Si [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

38
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₃H₂₇FN₄O [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

39
[ 17288-35-6 ]
C₂₂H₃₃F₃N₄O₂Si [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

40
[ 17288-35-6 ]
C₃₂H₄₅F₃N₄O₃Si [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

41
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₃H₂₄F₄N₄O [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

42
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₆H₃₁F₃N₄O₂ [ No CAS ]

Reference： [1]Patent: WO2018/119395,2018,A1

43
[ 64-17-5 ]
[ 17288-35-6 ]
[ 17288-32-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; at 80℃; for 12h;	To a mixture of 1H-pyrrolo[3,2-bjpyridine-2-carboxylic acid (5 g, 30.8 mmol, 1 eq) in 50 mL of ethyl alcohol was added H2S04 (15.4 g, 154 mmol, 98percent purity, 5 eq) at 15°C, and the mixture was stirred at 80 °C for 12 hours. To the reaction mixture was added NaOH (15percent in water) to neutralize H2S04 until the pH 7-8. A precipitate formed which was filtered. The filter cakewas washed with 50 mL of water to get the crude product (part 1). The mother liquors were concentrated under reduced pressure and the aqueous phase was extracted with three 20 mL portions of ethyl acetate. The combined organic layers were concentrated under reduced pressure to give a solid (part 2). The mixture of solids from part 1 and part 2 were combined to produce the ethyl ester as a white solid which could be used directly into the next step withoutfurther purification.
	With sulfuric acid; at 15 - 80℃; for 12h;Inert atmosphere;	A mixture of 1H-pyrrolo [3 ,2-blpyridine-2-carboxylic acid, compound 76 (5.0 g, 30.8 mmol, 1.0 eq) in 50 mL of ethyl alcohol was added H2S04 (15.4 g, 154.1 mmol, 98percent purity, 5.0 eq) at 15°C, and then the mixture was stirred at 80°C for 12 hours.The reaction was monitored by LCMS and allowed to run until complete. To the reaction mixture was added NaOH (15percent in water) to neutralized H2S04 until the pH ?7-8. Some brown solids formed which were filtered and washed with 50 mL of water to isolate the crude product (part 1). The filtrate was concentrated under reduced pressure to remove ethyl alcohol and then the aqueous phase was extracted with three 20 mL portions of ethyl acetate. The combinedorganic layers and part 1 were concentrated under reduced pressure to give 7.9 g of compound77 as a crude white solid.

Reference： [1]Patent: WO2018/119395,2018,A1 .Location in patent: Page/Page column 134; 135
[2]Patent: WO2018/195075,2018,A1 .Location in patent: Page/Page column 55; 100; 101

44
[ 17288-30-1 ]
[ 17288-35-6 ]

Reference： [1]Patent: WO2004/104001,2004,A2

45
(x)C₂HF₃O₂*C₁₈H₂₈N₂O [ No CAS ]
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₆H₃₂N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15 mg	With triethylamine; HATU; In N,N-dimethyl-formamide; at 15℃; for 12h;Inert atmosphere;	A mixture of compound 204 (20 mg, 123 jimol, 1.0 eq), 1H- pyrrolo[3,2-blpyridine-2-carboxylic acid 76 (55 mg, 136 jimol, 1.1 eq, TFA salt), HATU (52mg, 136 jimol, 1.1 eq), triethylamine (37 mg, 370 jimol, 3.0 eq) in 1.5 mL of DMF was degassedand purged with N2 3 times and then the mixture was stirred at 15C for 12 hours under N2atmosphere. The reaction was monitored by LCMS and allowed to run until complete. Themixture was filtered and the filtrate was concentrated in vacuo and purified by prep-HPLC (TFA condition) to give 15 mg of compound 121TFA salt as a yellow gum.

Reference： [1]Patent: WO2018/195075,2018,A1 .Location in patent: Page/Page column 55; 112; 115; 116

46
[ 17288-35-6 ]
C₃₃H₄₇F₃N₄O₃Si [ No CAS ]

Reference： [1]Patent: WO2018/195075,2018,A1

47
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₇H₃₃F₃N₄O₂ [ No CAS ]

Reference： [1]Patent: WO2018/195075,2018,A1

48
[ 17288-35-6 ]
C₃₂H₄₄F₄N₄O₂Si [ No CAS ]

Reference： [1]Patent: WO2018/195075,2018,A1

49
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₆H₃₀F₄N₄O [ No CAS ]

Reference： [1]Patent: WO2018/195075,2018,A1

50
[ 17288-35-6 ]
C₃₃H₄₅F₃N₄O₃Si [ No CAS ]

Reference： [1]Patent: WO2018/195075,2018,A1

51
[ 17288-35-6 ]
(x)C₂HF₃O₂*C₂₇H₃₁F₃N₄O₂ [ No CAS ]

Reference： [1]Patent: WO2018/195075,2018,A1

52
[ 255051-14-0 ]
[ 17288-35-6 ]
(1H-pyrrolo[3,2-b]pyridin-2-yl)(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 5470 - 5500

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[ 17288-35-6 ]

Carboxylic Acids

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

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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. 17288-35-6 ]

Quality Control of [ 17288-35-6 ]

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[ 17288-35-6 ] Synthesis Path-Upstream 1~15

[ 17288-35-6 ] Synthesis Path-Downstream 1~52

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Carboxylic Acids

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[ 17288-35-6 ]

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[ 17288-35-6 ]