[ CAS No. 1062368-70-0 ] {[proInfo.proName]}

Name: 1062368-70-0|Methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate|98%
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Quality Control of [ 1062368-70-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1062368-70-0 ]

Product Details of [ 1062368-70-0 ]

CAS No. :	1062368-70-0	MDL No. :	MFCD15474972
Formula :	C₉H₇BrN₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCGDDQYSLHRKRM-UHFFFAOYSA-N
M.W :	255.07	Pubchem ID :	53488154
Synonyms :

Calculated chemistry of [ 1062368-70-0 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.17
TPSA :	43.6 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.424 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.86 mg/ml ; 0.00729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.244 mg/ml ; 0.000957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Safety of [ 1062368-70-0 ]

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 [ 1062368-70-0 ]

* 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 [ 1062368-70-0 ]
Downstream synthetic route of [ 1062368-70-0 ]

[ 1062368-70-0 ] Synthesis Path-Upstream 1~5

1
[ 55899-13-3 ]
[ 922-67-8 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Yield	Reaction Conditions	Operation in experiment
42%	Stage #1: With triethylamine In tetrahydrofuran; water at 30℃; for 0.00861111 h; Flow reactor Stage #2: at 90℃; for 0.0333333 h; Flow reactor	In contrast to the other examples, only the cyclisation reaction was performed in flow. TheVapourtec R-series was equipped with three pumps. MSH 1 (2 g, 71 percent damp solid, 6.60 mmol)1 and 3-bromopyridine 2a (1.04 g, 6.60 mmol) were dissolved together in THF/H2O (1:1, 33 mL, 0.2 M). Triethylamine (0.92mL, 6.60 mmol) dissolved in THF (8.25 mL, 0.8 M) was mixed with the first inlet via a Y-piece with flow rates of2.86 mL/min and 1.07 mL/min respectively (1.5 eq of triethylamine). Methyl propiolate 4a (0.56 g, 6.60 mmol) wasdissolved in THF (8.25 mL, 0.8 M) and introduced in a second Y-piece at flow rate 1.07 mL/min (1.5 eq of methylpropiolate). The system solvent was THF. The PFA reactor coils, with volumes 2 mL and 10 mL respectively, were setto temperatures 30 °C and 90 °C respectively. The reaction mixture from the first two inlet streams spent 31 secondsresidency time in the first reactor and then 2 minutes residency time in the second reactor. The operating pressure was7.5 bar with 3 pumps. The reaction set-up was flushed afterwards with 33 percent HCl (conc.) in MeOH followed by IPA.The total flow rate at the outlet was 5 mL/min. The outlet stream (40 mL, collected over 8 minutes) was concentratedin vacuo to remove the THF and then diluted with EtOAc (250 mL) and brine (100 mL). The organic layer wasseparated and the aqueous phase washed twice more with EtOAc (2 x 200 mL). The combined organic layers weredried over anhydrous sodium sulfate and concentrated in vacuo to give a dark red oil.The crude material was purified by column chromatography on a 100 g silica column using the Biotage machine anda gradient from 7 to 60 percent EtOAc/heptane. 5a eluted first from the column. Pale red solid (0.43 g, 8 min collectiontime, 42 percent). 1H NMR (400 MHz, d6-DMSO) 4.10 (3H, s, CH3), 7.79 (1H, d, J = 8 Hz, ArH), 8.26 (1H, d, J = 8 Hz,ArH), 8.73 (1H, s, ArH), 9.56 (1H, s, ArH) ppm. 13C NMR (101 MHz, d6-DMSO) 51.2, 103.3, 108.1, 118.8, 130.3,131.4, 138.7, 144.6, 162.6 ppm. HRMS (FAB) calcd for C9H8O2N2Br 254.97637, found 254.97636/256.97421.5b eluted second from the column. Pale yellow solid. (0.14 g, 8 min collection time, 14 percent). 1H NMR (400 MHz, d6-DMSO) 3.82 (3H, s, CH3), 7.06 (1H, dd, J = 4 and 4 Hz, ArH), 7.87 (1H, d, J = 4 Hz, ArH), 8.50 (1H, s, ArH), 8.93(1H, d, J = 4 Hz, ArH) ppm. 13C NMR (101 MHz, d6-DMSO) 51.3, 104.7, 109.8, 114.4, 129.8, 132.8, 137.6, 145.6,161.9 ppm. HRMS (FAB) calcd for C9H8O2N2Br 254.97637, found 254.97638/256.97424

Reference： [1] Synlett, 2017, vol. 28, # 13, p. 1636 - 1640

2
[ 922-67-8 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Reference： [1] Patent: WO2011/15343, 2011, A1, . Location in patent: Page/Page column 39

3
[ 922-67-8 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 15, p. 4388 - 4392

4
[ 626-55-1 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Reference： [1] Patent: WO2011/15343, 2011, A1,

5
[ 1062368-70-0 ]
[ 1264193-11-4 ]

Reference： [1] Patent: WO2011/15343, 2011, A1, . Location in patent: Page/Page column 39

[ 1062368-70-0 ] Synthesis Path-Downstream 1~21

1
[ 470478-90-1 ]
[ 1062368-70-0 ]
[ 1062368-36-8 ]

Yield	Reaction Conditions	Operation in experiment
73%	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 110℃; for 5h;	Synthesis of Methyl 6-(4-piperazin- 1 -ylphenyl)pyrazolo[ 1 ,5-a]pyridine-3- carboxylate (34) via Scheme 5; To a stirring solution of 33a ( 128 mg, 0.500 mmol) and ter/-butyl 4-[4- (4,4,5,5-tetramethyl- l ,3,2-dioxaborolan-2-yl)phenylpiperazinecarboxylate (233 mg, 0.600 mmol) in dioxane (5 mL) was added an aqueous solution Of K2CO3 (104 mg, 0.750 mmol) (dissolved in minimum amount of water) followed by Pd(PPh3)4 (29.0 mg, 0.0250 mmol) and the homogeneous mixture was heated at 1 10 C for 5 h. The solvent was removed under reduced pressure and excess CH2Cl? was added to the solid residue. The organic layer was washed with water (3 x 10 mL), brine, and dried over Na2SO4. Concentration of the filtrate followed by chromatography [silica, hexanes/ethyl acetate (3:2)] gave 34 as a pale yellow solid ( 160 mg, 73% yield), mp 21 1-213 0C; 1 H NMR (500 MHz, CDCl3) delta 1.50 (s, 9H), 3.21-3.23 (m, 4H), 3.60- 3.62 (m, 4H), 3.93 (s, 3H), 7.03 (d, J = 9.0 Hz, 2H), 7.52 (d, J = 9.0 Hz, 2H), 7.66 (dd, J = 2.0, 9.0 Hz, I H), 8.18 (d, J = 9.0 Hz, I H), 8.40 (s, I H), 8.67 (s, I H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4388 - 4392
[2]Patent: WO2009/114180,2009,A1 .Location in patent: Page/Page column 80

2
1-amino-3-bromo-pyridinium 2,4-dinitro-phenolate [ No CAS ]
[ 922-67-8 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4388 - 4392

4
[ 626-55-1 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Reference： [1]Patent: WO2011/15343,2011,A1

5
1-amino-3-bromopyridinium iodide [ No CAS ]
[ 922-67-8 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; for 24h;	Preparation 26-Bromo-pyrazolo[1 ,5-a]pyridine[00118] To a freshly prepared solution of hydroxylamine-O-sulfonic acid (8g, 70.7 mmol) in 50 ml_ of ice water 3-bromopyridine (6.9 ml_, 70.7 mmol) is added. The mixture is heated at 90 0C for 30 min, then cooled to room temperature and K2CO3 (9.7 g, 70.7 mmol) is added. The water is evaporated (bath temperature 30-40 0C) and the crude product is treated with EtOH (100 imL). The precipitate is filtered and the filtrate is concentrated to small volume (2OmL) and HI (5.4 mL) is added. The reaction mixture is then evaporated to dryness in vacuo. The residue is dissolved in dry DMF (50 mL) and anhydrous K2CO3 (11.7 g, 84.8 mmol) is added. Methyl propiolate (7 ml, 84.8 mmol) is then added dropwise. The mixture is stirred in open flask for 24 h, then diluted with water (50 mL) and extracted with EtOAc (2x150 mL). The organic layers are combined, washed with brine (2x100ml), dried over Na2SO4. The residue is purified by column chromatography (hexane : EtOAc 8:1 ) to give 6-bromo-pyrazolo[1 ,5-a]pyridine-3- carboxylic acid methyl ester and 4-bromo-pyrazolo[1 ,5-a]pyridine-3-carboxylic acid methyl ester in ca. 1 :1 ratio.

Reference： [1]Patent: WO2011/15343,2011,A1 .Location in patent: Page/Page column 39

6
[ 1062368-70-0 ]
[ 1264193-11-4 ]

Yield	Reaction Conditions	Operation in experiment
		[00119] 6-Bromo-pyrazolo[1 ,5-a]pyridine-3-carboxylic acid methyl ester in 40% H2SO4 (-60 mL) is heated at 11O0C for 3 h. The reaction mixture is cooled to 0 0C, neutralized with saturated solution of NaHCO3, and extracted with methylene chloride. The organic layers are combined, washed with brine and dried. The solvent is evaporated, and the residue is purified by column chromatography (hexane : ethyl acetate) and recrystallized from hexane to give the title compound.

Reference： [1]Patent: WO2011/15343,2011,A1 .Location in patent: Page/Page column 39

7
[ 1062368-70-0 ]
6-((allyloxy)methyl)pyrazolo[1,5-a]pyridine-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: caesium carbonate; chloro(2-dicyclohexylphosphino-2′,6′-diisopropoxy-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]-palladium / water; 1,4-dioxane / 18 h / 110 °C / Inert atmosphere 2: lithium hydroxide; water / tetrahydrofuran; methanol / 0.25 h / 120 °C / Microwave irradiation

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2016/10950, 2016, A1

8
[ 110-91-8 ]
[ 1062368-70-0 ]
6-morpholinopyrazolo[1,5-a]pyridine-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%	Stage #1: morpholine; methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 160℃; for 1h; Inert atmosphere; Microwave irradiation; Stage #2: With water; lithium hydroxide In tetrahydrofuran; methanol at 120℃; for 0.25h; Microwave irradiation;	Intermediate 32: 6-morpholinopyrazolo [1,5 -a]pyridine-3 -carboxylic acid Methyl 6-bromopyrazolo[ 1 ,5-a]pyridine-3-carboxylate (0.100 g, 0.3 92 mmol), palladium(II) acetate (5.3 mg, 0.024 mmol), BNAP (0.022 g, 0.035 mmol) and cesiumcarbonate (0.192 g, 0.588 mmol) were placed in a pressure vial. The reaction mixture was degassed (3x vacuumlAr), then Toluene (2 mL) and morpholine (0.044 mL, 0.5 10 mmol) were added. The reaction mixture was degassed again, and stirred at 160 °C under microwave irradiation for 30 mm. Additional amount of palladium(II) acetate (5.3 mg, 0.024 mmol). BNAP (0.022 g, 0.035 mmol) and morpholine (0.044 mL, 0.51 mmol) wasadded, and the reaction mixture was stirred for additional 30 mm at 160 °C. Solvent was removed under reduced pressure. The obtained residue was dissolved in MeOH (2.0 mL)/THF (2.0 mL), and LiOH (1 M aq.) (1.18 mL, 1.18 mmol) was added. The reaction mixture was stirred under microwave irradiation at 120 °C for 15 mm. The mixture was acidified with TFA, the solvent was removed under reduced pressure, the residue was purified by preparative HPLC to give Intermediate 32 (0.023 g, 24% yield) as an off- white solid. MS(ESI) m/z: 248.0. (M+H) ‘H NMR (500MHz, DMSO-d6) ö ppm 12.29 (br s,1H), 8.27 - 8.20 (m, 2H), 7.92 (d, J=9.4 Hz, 1H), 7.58 (dd, J=9.6, 2.2 Hz, 1H), 3.81 - 3.73 (m, 4H), 3.17-3.07 (m, 4H).
24%	Stage #1: morpholine; methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 160℃; for 1h; Inert atmosphere; Microwave irradiation; Stage #2: With water; lithium hydroxide In tetrahydrofuran; methanol at 120℃; for 0.25h; Microwave irradiation;	Intermediate 15. Preparation of 6-morpholinopyrazolo[1,5-a]pyridine-3-carboxylic acid methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate (0.100 g, 0.392 mmol), Pd(II) acetate (5.3 rng, 0.024 mmol), BINAP (0.022 g, 0.035 mmol) and cesium carbonate (0.192 g, 0.588 mmol) were placed in a pressure vial. The reaction mixture was degassed (3x vacuiim/Ar), then toluene (2 mL) and morpholine (0.044 mL, 0,51 mmol) were added. The reaction mixture was degassed again, and stirred at 160 °C under microwave irradiation for 30 min. Additional Pd(II) acetate (5.3 mg, 0.024 mmol), BINAP (0.022 g, 0.035 mmol) and morpholine (0.044 mL, 0. 1 mmol) were added, and the reaction mixture was stirred for additional 30 min at 160 °C. The solvent was removed under reduced pressure. The residue was dissolved in MeOH (2.0 mL)/THF (2.0 mL), and LiOH (1 M aq.) (1.18 mL, 1.18 mmol) was added. The reaction mixture was stirred under microwave irradiation at 120 °C for 5 min. The reaction mixture was acidified with TFA, then the solvent was evaporated under reduced pressure. The residue was purified by preparative HPLC to afford Intermediate 15 (0.023 g, 24 % yield) as an off-white solid. (ESI) m/z: 248.0 (M+H)+. 'H-NMR: (500 MHz, DMSO-d6) δ ppm 12.29 (br s, 1H), 8.27 - 8.20 (m, 2H), 7.92 (d, .7=9.4 Hz, 1H), 7.58 (dd, =9.6, 2.2 Hz, 1H), 3.81-3.73 (m, 4H), 3.17 -3.07 (m, 4H).

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2016/10950, 2016, A1 Location in patent: Page/Page column 182; 183
[2]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2019/14308, 2019, A1 Location in patent: Page/Page column 78-79

9
[ 1062368-70-0 ]
potassium ((allyloxy)methyl)trifluoroborate [ No CAS ]
methyl 6-((allyloxy)methyl)pyrazolo[1,5-a]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	With chloro(2-dicyclohexylphosphino-2′,6′-diisopropoxy-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]-palladium; caesium carbonate In 1,4-dioxane; water at 110℃; for 18h; Inert atmosphere;	212A Example 21 2A: methyl 6-((allyloxy)methyl)pyrazolo [1,5 -a]pyridine-3carboxylate A pressure vial was charged with methyl 6-bromopyrazolo [1,5 -a]pyridine-3 -carboxylate (200 mg, 0.784 mmol), potassium (allyloxy)methyltrifluoroborate (181 mg,1.02 mmol), RuPhos-Pd G2 (30.5 mg, 0.039 mmol) and cesium carbonate (766 mg, 2.35mmol). The mixture was degassed (3x, vacuumlAr). Then dioxane (4 mL) and water (0.4mL) were added, and the reaction mixture was degassed again. The pressure vial wascapped, and the reaction mixture was stirred at 110 °C for 18 h. The reaction mixture wasdiluted with EtOAc (100 mL), and CELITE was added. Solvent was removed underreduced pressure and the residue was purified by flash chromatography (solid loading onCELITE) to give Example 212A (112 mg, 58% yield) as a colorless oil. MS(ESI) m/z:247.0 (M+H) ‘H NMR (500MHz, DMSO-d6) ö ppm 8.84 (d, J=0.8 Hz, 1H), 8.45 (s,1H), 8.07 (dd, J=9.1, 0.8 Hz, 1H), 7.60 (dd, J9.1, 1.4 Hz, 1H), 5.95 (ddt, J17.3, 10.6,5.3 Hz, 1H), 5.31 (dq, J=17.2, 1.8 Hz, 1H), 5.19 (dq, J=l0.5, 1.6 Hz, 1H), 4.57 (s, 2H),4.05 (dt,J=5.4, 1.4 Hz, 2H), 3.83 (s, 3H).

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2016/10950, 2016, A1 Location in patent: Page/Page column 383; 384

10
[ 55899-13-3 ]
[ 922-67-8 ]
[ 1062368-71-1 ]
[ 1062368-70-0 ]

Yield	Reaction Conditions	Operation in experiment
14%; 42%		In contrast to the other examples, only the cyclisation reaction was performed in flow. TheVapourtec R-series was equipped with three pumps. MSH 1 (2 g, 71 % damp solid, 6.60 mmol)1 and 3-bromopyridine 2a (1.04 g, 6.60 mmol) were dissolved together in THF/H2O (1:1, 33 mL, 0.2 M). Triethylamine (0.92mL, 6.60 mmol) dissolved in THF (8.25 mL, 0.8 M) was mixed with the first inlet via a Y-piece with flow rates of2.86 mL/min and 1.07 mL/min respectively (1.5 eq of triethylamine). Methyl propiolate 4a (0.56 g, 6.60 mmol) wasdissolved in THF (8.25 mL, 0.8 M) and introduced in a second Y-piece at flow rate 1.07 mL/min (1.5 eq of methylpropiolate). The system solvent was THF. The PFA reactor coils, with volumes 2 mL and 10 mL respectively, were setto temperatures 30 C and 90 C respectively. The reaction mixture from the first two inlet streams spent 31 secondsresidency time in the first reactor and then 2 minutes residency time in the second reactor. The operating pressure was7.5 bar with 3 pumps. The reaction set-up was flushed afterwards with 33 % HCl (conc.) in MeOH followed by IPA.The total flow rate at the outlet was 5 mL/min. The outlet stream (40 mL, collected over 8 minutes) was concentratedin vacuo to remove the THF and then diluted with EtOAc (250 mL) and brine (100 mL). The organic layer wasseparated and the aqueous phase washed twice more with EtOAc (2 x 200 mL). The combined organic layers weredried over anhydrous sodium sulfate and concentrated in vacuo to give a dark red oil.The crude material was purified by column chromatography on a 100 g silica column using the Biotage machine anda gradient from 7 to 60 % EtOAc/heptane. 5a eluted first from the column. Pale red solid (0.43 g, 8 min collectiontime, 42 %). 1H NMR (400 MHz, d6-DMSO) 4.10 (3H, s, CH3), 7.79 (1H, d, J = 8 Hz, ArH), 8.26 (1H, d, J = 8 Hz,ArH), 8.73 (1H, s, ArH), 9.56 (1H, s, ArH) ppm. 13C NMR (101 MHz, d6-DMSO) 51.2, 103.3, 108.1, 118.8, 130.3,131.4, 138.7, 144.6, 162.6 ppm. HRMS (FAB) calcd for C9H8O2N2Br 254.97637, found 254.97636/256.97421.5b eluted second from the column. Pale yellow solid. (0.14 g, 8 min collection time, 14 %). 1H NMR (400 MHz, d6-DMSO) 3.82 (3H, s, CH3), 7.06 (1H, dd, J = 4 and 4 Hz, ArH), 7.87 (1H, d, J = 4 Hz, ArH), 8.50 (1H, s, ArH), 8.93(1H, d, J = 4 Hz, ArH) ppm. 13C NMR (101 MHz, d6-DMSO) 51.3, 104.7, 109.8, 114.4, 129.8, 132.8, 137.6, 145.6,161.9 ppm. HRMS (FAB) calcd for C9H8O2N2Br 254.97637, found 254.97638/256.97424

Reference： [1]Synlett,2017,vol. 28,p. 1636 - 1640

11
[ 1062368-70-0 ]
6-bromo-2-fluoropyrazolo[1,5-a]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: Selectfluor / N,N-dimethyl-formamide / 0.33 h / 100 °C 2: lithium hydroxide monohydrate / water; tetrahydrofuran / 0.08 h / 0 °C

Reference： [1]Brocklehurst, Cara E.; Koch, Guido; Rothe-Pöllet, Stephanie; La Vecchia, Luigi [Synlett, 2017, vol. 28, # 13, p. 1636 - 1640]

12
[ 1062368-70-0 ]
methyl 6-bromo-2-fluoropyrazolo[1,5-a]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With Selectfluor In N,N-dimethyl-formamide at 100℃; for 0.333333h;	6-Bromo-2-fluoropyrazolo[1,5-a]pyridine (9) Methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate 5a (500 mg,1.96 mmol) was dissolved in DMF (7.84 mL) and stirred at room temperature while Selectfluor (1.39 g, 3.92 mmol)was added in one portion. The pale yellow reaction mixture was heated to 100 °C (in a pre-heated bath) for 20minutes. The dark red mixture formed showed no remaining starting material by HPLC and so was diluted withEtOAc (100 mL) and water (100 mL). The organic layer was separated and the aqueous phase washed twice morewith EtOAc (2 x 200 mL). The combined organic layers were washed with brine (100 mL), dried over anhydroussodium sulfate and concentrated in vacuo to give methyl 6-bromo-2-fluoropyrazolo[1,5-a]pyridine-3-carboxylate as abrown oil. 1H NMR (400 MHz, d6-DMSO) 3.89 (3H, s, CH3), 7.79 (1H, d, J = 8 Hz, ArH), 8.34 (1H, d, J = 8 Hz,ArH), 8.89 (1H, s, ArH), ppm. 13C NMR (101 MHz, d6-DMSO) 55.7, 81.7, 113.9, 123.4, 125.1, 142.1, 148.7,151.5, 162.7 ppm. MS (ES) calcd for C9H6O2N2BrF 272, found 273/275

Reference： [1]Brocklehurst, Cara E.; Koch, Guido; Rothe-Pöllet, Stephanie; La Vecchia, Luigi [Synlett, 2017, vol. 28, # 13, p. 1636 - 1640]

13
[ 1062368-70-0 ]
(E)-6-(3,3,3-trifluoroprop-1-en-1-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine; tetrabutylammomium bromide; dichlorobis(tri-o-tolylphosphine)palladium(II) / N,N-dimethyl-formamide / 110 °C / Inert atmosphere; Sealed tube 2: lithium hydroxide / tetrahydrofuran; methanol / 0.25 h / 100 °C / Microwave irradiation

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2017/123860, 2017, A1

14
[ 1062368-70-0 ]
[ 163457-23-6 ]
6-(3,3-difluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
44%	Stage #1: methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate; 3,3-difluoropyrrolidine hydrochloride With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 100℃; for 24h; Inert atmosphere; Stage #2: With water; lithium hydroxide In tetrahydrofuran; methanol at 120℃; for 0.25h; Microwave irradiation;	Intermediate 21. 6(3,3-difluoropyrroIidhi4-yflyyrazoIoj 1 ,5-aj yyridine-3-carboxylic acid. Methyl 6-bromopyrazoio[ 1 ,5-a]pyridine3-carboxviate (0.050 g, 0.196 mmoi),3,3-difluoropyrrolidine, HCI(0.056 g, 0.39 mmoi), B1NA1 (ii rng, 0.018 mmol), Pd(OAc)2 (2.6 Ing, 0.012 mrnol) and cesium carbonate (0.224 g, 0.686 mrnol) were placed in a pressure vial. The reaction mixture was degassed (3x vacuum/Ar), then toluene (1 mL) was added. The reaction mixture was degassed again, and stirred at 100°C for I d. Solvent was removed under reduced pressure. The obtained residue was dissolved in MeOFI (1.0 mL)m-IF (1.0 mL), and LiOH (1 M aq.) (0.588 mL, 0.588 rnrnol) was added. The reaction mixture was stirred under microwave irradiation at 120°C for 15 mm. The mixture was acidified with TFA, the solvent was removed under reduced pressure, the residue was purified by preparative HPLC to afford 6-(33- difluoropyrrolidin- I -yi)pyrazoio[ I ,5- ]pyridine-3-carboxylic acid (23 mg, 44 % yield) asan off-white solid. MS (ESI) m/z: 268.() (M+H. ‘H-NMR: (500 Ml-Iz. DMSO-d6) d ppm12.24 (br s, 11-1), 8.22 (s, 11-1), 8.10 (d, J::i.7 FIz. 11-1). 793 (d, J:::9.6 Hz. IFI), 7.34 (dd, J=9.5, 2.1 Hz, 1H), 3.75 (t, J=13.3 Hz, 2H), 3.53 (t, J=7.2 Hz, 2H), 2.63 2.51 (m, 2H). 19F-NMR: (471 ‘ll-lz, DMSO-d6) 13 ppm -96.75 (s, 2F).

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2017/123860, 2017, A1 Location in patent: Page/Page column 176; 177

15
[ 677-21-4 ]
[ 1062368-70-0 ]
(E)-methyl 6-(3,3,3-trifluoroprop-1-en-1-yl)pyrazolo[1,5-a]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With dichlorobis(tri-o-tolylphosphine)palladium(II); tetrabutylammomium bromide; triethylamine In N,N-dimethyl-formamide at 110℃; Inert atmosphere; Sealed tube;	intermediate 72A, Preparation of (Ii)methyI 6(3,3,34rifluoroprop4en4 yI)pyrazolo [1,5aj pyridine3carboxyIate, To a. solution of methyl 6bromopvrazolo[ I ,5-aipyridine-3-carhoxvlate in degassed DMF (10 mL) was added tetrabutylammonium bromide (0.063 g. 0.196 rnmol), and TEA (0.273 mL, 1.960 mniol). 3,3,3trifiuoroprop-1-ene (0.188 g, 1.960 rnmoi) was bubbled into the solution followed by the addition of dichiorohis(tri-o-tolyiphosphine)-paiiadium(ll) (0.077 g, 0.098 mmoi). The mixture was purged with N2 for 10 mm, sealed,and heated at 110°C overnight. The mixture was filtered through Celite, partitioned between water and EtOAc, the organic washed with brine, dried over MgSO4, filtered, concentrated, and purified by normal phase chromatography to give (E)-methyl 6-(3,3.3- trifluoroprop-1-eniyl)pyrazolo[i,5-aipyridine3carboxyiate (0.181 g, 68 % yield). MS(ESI) m/z: 270.9 (M-f-H).

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2017/123860, 2017, A1 Location in patent: Page/Page column 211

16
[ 1062368-70-0 ]
[ 2919-23-5 ]
methyl 6-cyclobutoxypyrazolo[1,5-a]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
41%	With bis(η3-allyl-μ-chloropalladium(II)); t-BuBrettPhos; caesium carbonate In toluene at 90℃; for 16h; Inert atmosphere;	Intermediate 92, Preparation of methyl 6cyclobutoxvpyrazolol1,5a] pyridine3carboxylate Methyl 6-bromopyrazolo[1,5-alpyridine-3-carboxylate (0.100 g, 0.392 rnmol), alivipalladiurn chloride dimer (2.9 mg, 7.84 limol), RockPhos (0011 g, 0.024 rnmo] andcesium carbonate (0.192 g, 0,588 mmoi) were placed in a pressure vial. The reaction mixture was degassed (3x vacuum/Ar), then cyciobutanol (0.037 g, 0.5 10 mrnoi) in toluene (1 ml/) was added, The reaction mixture was degassed again, and stirred at 90 °C for 16 h. The reaction mixture was diluted with DCM (20 mL), Celite was added, and the solvent was removed under reduced pressure. The residue was purified by normal phasechromatography (solid loading on Celite; 0-60% EtOAc/DCM gradient; eluted at ‘24% FtOAc). Fractions were combined and concentrated under reduced pressure to give intermediate 92 (40 mg, 41 % yield) as an off-white solid. MS (ESi) m/z: 247.0 (M+H)1. ‘l-{-NMR (500 MHz, DMSO-d6) ö ppm 8.31 (s, IFI), 8.04 (d, J:::10.1 Hz, 11-1). 7.97 (d, j::i,5 Hz, 11-i), 7.17 (dd, J:::95 2.2 Hz, 11-1). 463 (quin, J::::6.9 Hz. IFI), 3.91 (S. 3H), 2.59246 (m. 2H), 2.30-2.16 (m, 2H), 1.99- 187 (m. 1H), 1.82- 1.67 (m, IH).

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2017/123860, 2017, A1 Location in patent: Page/Page column 231

17
[ 109-01-3 ]
[ 1062368-70-0 ]
[ 76-05-1 ]
6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
20%	Stage #1: 1-methyl-piperazine; methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 160℃; for 0.5h; Inert atmosphere; Microwave irradiation; Stage #2: With water; lithium hydroxide In tetrahydrofuran; methanol at 120℃; for 0.25h; Stage #3: trifluoroacetic acid In tetrahydrofuran; methanol	Intermediate 16, Preparation of 6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid, TFA methyl 6-bromopyrazolo[1,5-a]pyridine-3-carboxylate (0.050 g, 0.20 mmol), 1-methylpiperazine (0.044 mL, 0.39 mmol), BINAP (11 mg, 0.018 mmol), Pd(II) acetate (2.6 mg, 0.012 mmol) and cesium carbonate (0.16 g, 0.49 mmol) were placed in a pressure vial. The reaction mixture was degassed (3x vacuum/ Ar), then toluene (1 mL) was added, The reaction mixture was degassed again, and stirred at 160 °C under microwave irradiation for 30 min. The solvent was evaporated under reduced pressure. The obtained residue was dissolved in MeOH (1.0 mL)/THF (1.0 mL), and LiOH (1 M aq.) (0.59 mL, 0.59 mmol) was added. The reaction mixture was stirred under microwave irradition at 120 °C for 15 min. The mixture was acidified with TFA, the solvent was evaporated under reduced pressure, and the residue was purified by preparative HPLC to afford Intermediate 16 (0.015 g, 20 % yield) as a white solid. (ESI) m/z: 261.0 (M+H)+. 'H-NMR: (500 MHz, DMSO-d6) δ ppm 9.81 (br s, 1H), 8.41 (d, J=l .4 Hz, 1H), 8.28 (s, 1H), 7.96 (d, J=9.6 Hz, 1H), 7.59 (dd, J=9.8, 2.1 Hz, 1H), 3 ,84 (br d, J=12.9 Hz, 2H), 3.54 (br d, J=l 1.8 Hz, 2H), 3.21 (br d, J=9.4 Hz, 2H), 3.03 (br t, .7=12.2 Hz, 2H), 2.87 (s,3H).

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2019/14308, 2019, A1 Location in patent: Page/Page column 79

18
[ 1062368-70-0 ]
[ 1211596-19-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide In tetrahydrofuran; methanol at 70℃; for 3.5h;

Reference： [1]Current Patent Assignee: KINNATE BIOPHARMA INC - WO2021/247969, 2021, A1 Location in patent: Paragraph 001389

19
[ 1062368-70-0 ]
C₈H₆BrN₃O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sodium hydroxide / tetrahydrofuran; methanol / 3.5 h / 70 °C 2.1: thionyl chloride / toluene / 2 h / 100 °C 2.2: 2 h / 20 °C

Reference： [1]Current Patent Assignee: KINNATE BIOPHARMA INC - WO2021/247969, 2021, A1

20
[ 1062368-70-0 ]
6-bromo-3-cyanopyrazolo[1,5-a]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sodium hydroxide / tetrahydrofuran; methanol / 3.5 h / 70 °C 2.1: thionyl chloride / toluene / 2 h / 100 °C 2.2: 2 h / 20 °C 3.1: trichlorophosphate / 2 h / 90 °C

Reference： [1]Current Patent Assignee: KINNATE BIOPHARMA INC - WO2021/247969, 2021, A1

21
[ 1062368-70-0 ]
3-(2-{3-cyanopyrazolo[1,5-a]pyridin-6-yl}ethynyl)-1-[(3S,5R)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sodium hydroxide / tetrahydrofuran; methanol / 3.5 h / 70 °C 2.1: thionyl chloride / toluene / 2 h / 100 °C 2.2: 2 h / 20 °C 3.1: trichlorophosphate / 2 h / 90 °C 4.1: triethylamine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / N,N-dimethyl-formamide / 1 h / 90 °C

Reference： [1]Current Patent Assignee: KINNATE BIOPHARMA INC - WO2021/247969, 2021, A1

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Code	Phrase
H400	Very toxic to aquatic life
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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. 1062368-70-0 ] {[proInfo.proName]}

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[ 1062368-70-0 ] Synthesis Path-Upstream 1~5

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Bromides

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