[ CAS No. 87394-65-8 ]

Name: 87394-65-8|1-(5-Chloro-2-pyridyl)piperazine|98%
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Product Details of [ 87394-65-8 ]

CAS No. :	87394-65-8	MDL No. :	MFCD04115049
Formula :	C₉H₁₂ClN₃	Boiling Point :	351.5°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	197.66 g/mol	Pubchem ID :	3805301
Synonyms :

Calculated chemistry of of [ 87394-65-8 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.61
TPSA :	28.16 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.24 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	5.39 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.143 mg/ml ; 0.000721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Safety of [ 87394-65-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 87394-65-8 ]

* 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.

Downstream synthetic route of [ 87394-65-8 ]

[ 87394-65-8 ] Synthesis Path-Downstream 1~33

1
[ 110-85-0 ]
[ 16110-09-1 ]
[ 87394-65-8 ]

Yield	Reaction Conditions	Operation in experiment
92%	In dichloromethane;	EXAMPLE 10 3-(4-[5-Chloro-2-pyridyl]piperazin-1-yl)methyl-1H-pyrrolo[2,3-b]pyridine A mixture of 2,5-dichloropyridine (10.0 g, 67.6 mmol) and piperazine (58.1 g, 675 mmol) was stirred at 165 C. for 2 h. The mixture was allowed to cool, slurried with dichloromethane (200 ml) and the solid collected by filtration. The filtrate was concentrated in vacuo and the procedure repeated. The residue after concentration of the filtrate was purified by flash chromatography twice (eluding with 1% ammonia, 10% methanol in dichloromethane) to give 1-(5-chloro-2-pyridyl)piperazine (12.25 g, 92%) as a tan solid.
78%	In 1,2-dimethoxyethane; at 150℃; for 12h;	A one to one mixture of piperazine and 2, 5-dichloropyridine inethylene glycol was heated at 150C for 12 hrs. After cooling to roomtemperature, the mixture was diluted with EtOAc (200 mL) followed by washing with saturated NaHCO3 (2×200 mL). The organic layer wasdried over Na2SO4, and filtered. The filtrate was concentrated in vacuoto dryness to obtain a residue that was purified by column chromatographyon silica gel to afford 1-(5-chloropyridin-2-yl)piperazine as anoily residue in a yield of 78%.1H NMR (300 MHz, CDCl3): delta 8.10 (1H, d, J=6.0 Hz), 7.41 (1H, dd,J=6.0, 9.0 Hz), 6.57 (1H, d, J=9.0 Hz), 3.46-3.49 (4H, m),2.96-3.00 (4H, m), 2.67 (1H, brs).13C (75 MHz, CDCl3): delta 157.6, 146.3, 137.1, 120.4, 107.8, 45.3,44.8.
	In ISOPROPYLAMIDE; ethyl acetate;	5-Chloro-2-piperazinopyridine 2,5-Dichloropyridine (148 g, 1.0M) was dissolved in anhydrous dimethylacetamide (1000 ml) and anhydrous piperazine (258 g, 3.0M) was added. Stirred at 120 C. for 4 hours. Cooled and evaporated under hi-vac on cold-finger buchi. The residue was stirred in ethyl acetate (3000 ml). Filtered of the solid, washing with ethyl acetate (500 ml) The combined ethyl acetate filtrates were washed with H2O, dried over MgSO4, filtered and evaporated to yield a yellow solid. Yield 1 82.5 g. NMR (CDCl3) d 8.1, d 1H; 7.4 dd 1H; 6.6, d 1H; 3.5, m 4H; 3.0, m 1H; MS found MH+ 198

(1) 1-(5-Chloropyridin-2-yl)piperazine To piperazine (29.0 g) dissolved at 115 C. was added 2,5-dichloropyridine (5.1 g) and the mixture was stirred at 140-150 C. for 1 hr. The reaction mixture was poured into a 1N aqueous sodium hydroxide solution and extracted with ethyl acetate. The extract was washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was evaporated to give the title compound (5.0 g) as a pale-brown solid. 1H-NMR(DMSO-d6)delta: 2.76(4H, t, J=5.3 Hz), 3.38(4H, t, J=5.3 Hz), 6.81(1H, d, J=8.6 Hz), 7.56(1H, dd, J=3.3, 8.6 Hz), 8.09(1H, d, J=2.6 Hz); MS(EI): 197(M+).

Reference： [1]Patent: US5432177,1995,A
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 1857 - 1872
[3]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 2421 - 2426
[4]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 2288 - 2300
[5]Patent: US2003/139419,2003,A1
[6]Patent: US6455528,2002,B1

2
[ 110-85-0 ]
[ 87412-10-0 ]
[ 87394-65-8 ]

Reference： [1]Journal of Medicinal Chemistry,1983,vol. 26,p. 1696 - 1701

3
[ 87394-65-8 ]
[ 99095-09-7 ]
[ 106708-44-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 2288 - 2300

4
[ 87394-65-8 ]
(4,5-dihydro-1H-benzo[g]indazol-3-ylmethyl)-trimethylammonium iodide [ No CAS ]
3-[4-(5-chloropyridin-2-yl)piperazin-1-ylmethyl]-4,5-dihydro-1H-benzo[g]indazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
21%	With N-ethyl-N,N-diisopropylamine; In dichloromethane; N,N-dimethyl-formamide;	EXAMPLE 2 3-(4-(5-Chloropyridin-2-yl)-piperazin-1-ylmethyl)-4,5-dihydro-1H-benzo[g]indazole A solution of (4,5-dihydro-1H-benzo[g]indazol-3-ylmethyl)-trimethylammonium iodide (0.40 g), <strong>[87394-65-8]1-(5-chloropyridin-2-yl)-piperazine</strong> (0.32 g) and diisopropylethylamine (0.28 cm3) in DMF (10 cm3) was heated under argon at 100 C. for 24 hours. The mixture was cooled, poured into water (25 cm3) and extracted with 10% methanol-dichloromethane (3*15 cm3). The extracts were concentrated and the residual oil was partitioned between water (20 cm3) and 50% ethyl acetate-diethyl ether (20 cm3) to wash away DMF. The organic layer was dried (MgSO4), filtered and concentrated to give a brown solid. Flash column chromatography on silica gel, eluding with 5% methanol-dichloromethane, gave the coupled product as a white solid, which was recystallised from dichloromethane to give the title compound (0.087 g; 21%) as white crystals, m.p. 207-208 C. (from CH2 Cl2); Found: C, 66.3; H, 5.8; N, 18.1.

Reference： [1]Bioorganic and Medicinal Chemistry,1998,vol. 6,p. 1731 - 1743
[2]Patent: US5686480,1997,A

5
[ 515160-77-7 ]
[ 87394-65-8 ]
3-{2-[4-(5-chloro-pyridin-2-yl)-piperazin-1-yl]-ethyl}-8-furan-2-yl-3<i>H</i>-[1,2,4]triazolo[5,1-<i>i</i>]purin-5-ylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 1659 - 1662

6
[ 401564-36-1 ]
[ 87394-65-8 ]
[ 401566-32-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 2618 - 2621

7
[ 4214-79-3 ]
3.5-dichloro-2-oxy-pyridine [ No CAS ]
[ 87394-65-8 ]

Reference： [1]Journal of Medicinal Chemistry,1983,vol. 26,p. 1696 - 1701

8
E-4-(2-bromo-2-methyl-propionylamino)-adamantane-1-carboxylic acid methyl ester [ No CAS ]
[ 87394-65-8 ]
E-4-{2-[4-(5-chloro-pyridin-2-yl)-piperazin-1-yl]-2-methyl-propionylamino}-adamantane-1-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide;tetrabutylammomium bromide; In dichloromethane; water; at 20℃; for 20h;	A two phase suspension of E-4-(2-bromo-2-methyl-propionylamino)-adamantane-1-carboxylic acid methyl ester (36 mg, 0.1 mmol) from Example 34B, 1-(5-chloro-2-pyridyl)piperazine (20 mg, 0.11 mmol) and tetrabutylammonium bromide (3 mg, 0.01 mmol) in DCM (0.2 mL) and 50% NaOH (0.2 mL) was stirred at room temperature for 20 hours. After that the reaction mixture was diluted with water and DCM and layers separated. Organic layer was washed with water (2*2 mL), dried (MgSO4) and filtered. The filtrate was concentrated under reduced pressure to provide crude methyl ester of the title compound that was purified on reverse phase HPLC and hydrolyzed with 3N HCL at 60 C. over 6 hours. Drying of the reaction mixture under reduced pressure provided the title compound as a white solid (35 mg, 75%). 1H NMR (400 MHz, Py-d5) delta 8.38 (s, 1H), 7.87 (d, J=7.8 Hz, 1H), 6.8 (d, J=9 Hz, 1H), 4.31 (d, J=8.1 Hz, 1H), 3.64 (s, 4H), 2.59 (s, 4H), 2.25 (m, 4H), 2.17 (s, 2H), 2.11 (s, 2H), 1.96 (s, 1H), 1.87 (d, J=14.4 Hz, 2H), 1.62 (d, J=12.8 Hz, 2H), 1.31 (s, 6H); MS (ESI+) m/z 461 (M+H)+.

Reference： [1]Patent: US2005/245534,2005,A1 .Location in patent: Page/Page column 47

9
methyl (E)-4-(2-bromo-2-methyl-propionylamino)-adamantane-1-carboxylate [ No CAS ]
[ 87394-65-8 ]
(E)-4-{2-[4-(5-chloro-pyridin-2-yl)-piperazin-1-yl]-2-methyl-propionylamino}-adamantane-1-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A two phase suspension of methyl (E)-4-(2-bromo-2-methyl-propionylamino)-adamantane-1-carboxylate (36 mg, 0.1 mmol) from Example 34B, 1-(5-chloro-2-pyridyl)piperazine (20 mg, 0.11 mmol) and tetrabutylammonium bromide (3 mg, 0.01 mmol) in DCM (0.2 mL) and 50% NaOH (0.2 mL) was stirred at room temperature for 20 hours. After that the reaction mixture was diluted with water and DCM and layers separated. Organic layer was washed with water (2*2 mL), dried (MgSO4) and filtered. The filtrate was concentrated under reduced pressure to provide crude methyl ester of the title compound that was purified on reverse phase HPLC and hydrolyzed with 3N HCL at 60 C. over 6 hours. Drying of the reaction mixture under reduced pressure provided the title compound as a white solid. 1H NMR (400 MHz, Py-d5) delta 8.38 (s, 1H), 7.87 (d, J=7.8 Hz, 1H), 6.8 (d, J=9 Hz, 1H), 4.31 (d, J=8.1 Hz, 1H), 3.64 (s, 4H), 2.59 (s, 4H), 2.25 (m, 4H), 2.17 (s, 2H), 2.11 (s, 2H), 1.96 (s, 1H), 1.87 (d, J=14.4 Hz, 2H), 1.62 (d, J=12.8 Hz, 2H), 1.31 (s, 6H); MS(ESI+) m/z 461 (M+H)+.

Reference： [1]Patent: US2005/277647,2005,A1 .Location in patent: Page/Page column 35

10
[ 87394-65-8 ]
[ 223512-41-2 ]
[ 223512-06-9 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N-methyl-acetamide;	(2) N-(4-((4-(5-Chloropyridin-2-yl)piperazin-1-yl)methyl)phenylmethyl)acetamide A solution of N-(4-chloromethylphenylmethyl)acetamide (1.5 g), <strong>[87394-65-8]1-(5-chloropyridin-2-yl)piperazine</strong> (1.5 g) and potassium carbonate (1.6 g) in dimethylformamide (20 ml) was stirred at 70-80 C. for 8.5 hr. The reaction mixture was poured into water and extracted with ethyl acetate. The extract was washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was evaporated to give a brown solid (3.1 g). The obtained brown solid was crystallized ethyl acetate to give the title compound (1.3 g) as pale-yellow crystals, m.p.=155-156 C.; 1H-NMR(DMSO-d6)delta: 1.87(3H, s), 2.35-2.45(4H, m), 3.45-3.50(6H, m), 4.23(2H, d, J=5.9 Hz), 6.84(1H, d, J=9.2 Hz), 7.19-7.29(4H, m), 7.58(1H, dd, J=2.6, 9.2 Hz), 8.09(1H, d, J=2.6 Hz), 8.31(1H, t, J=5.3 Hz); IR(KBr): 3313, 2915, 2815, 1645, 1591 cm-1; MS(EI): 358(M+); Elemental analysis: Calculated: C; 63.59, H; 6.45, N; 15.61; Found: C; 63.55, H; 6.48, N; 15.48.

Reference： [1]Patent: US6455528,2002,B1

Yield	Reaction Conditions	Operation in experiment
		Step 1. 1-(5-Chloropyridin-2-yl)piperazine. Refer to Chart C Following the general procedure of Example 33, Step 1, and making non-critical variations, 2,5-dichloropyridine (Aldrich; 5.10 g), piperazine (14.8 g), water (50 mL), and N,N-dimethylacetamide (2 mL) give 3.42 g of 1-(5-chloropyridin-2-yl)piperazine; mp 92-107 C.; IR 1480, 1244, 1390, 1589 815 cm-1; 1 H NMR (CDCl3) delta2.98, 3.47, 6.58, 7.42, 8.11.
		1-(5-Chloro-2-pyridyl)piperazine, M.P., 59-61 C.;

12
[ 87394-65-8 ]
6-Chloro-2-[[4-(5-chloropyridin-2-yl)-1-piperazinyl]-methyl]imidazo[1,2-a]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In ethylene glycol;	Step 2. 6-Chloro-2-[[4-(5-chloropyridin-2-yl)-1-piperazinyl]methyl]imidazo[1,2-a]pyridine Following the general procedure of Example 33, Step 2, and making non-critical variations, <strong>[87394-65-8]1-(5-chloropyridin-2-yl)piperazine</strong> (0.424 g), 6-chloro-2-(chloromethyl)imidazo[1,2-a]pyridine (Example 4, Step 1; 0.517 g), triethylamine (0.282 g), and ethylene glycol (2 mL) give, after crystallization from dichloromethane/ethyl ether, 0.621 g of the title compound; mp 137-138 C.; MS m/z 361, 363; IR 1593, 1480, 1245, 1324, 801, 1304 cm-1; 1 H NMR (CDCl3) delta2.67, 3.55, 3.75, 6.57, 7.13, 7.41, 7.52, 7.53, 8.10, 8.14.

Reference： [1]Patent: US5912246,1999,A

13
[ 99585-36-1 ]
[ 87394-65-8 ]
[ 958873-02-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 5940 - 5943

14
[ 1088886-69-4 ]
[ 87394-65-8 ]
[ 1088886-40-1 ]

Yield	Reaction Conditions	Operation in experiment
46%	With triethylamine; In acetonitrile; at 80℃; for 15h;	Example 5; N-(2-f 1 H- 1 ,2,3 -triazol-4-vDpropan-2- yl>4-(5 -chloropyridin-2- vPpiperazine- 1 -sulfonamide[00102] l-(5-Chloropyridin-2-yl)piperazine (61.0 mg, 0.309 mmol) and N-(2-(lH-1, 2,3 -triazol-4-yl)propan-2-yl)-2-oxooxazolidine-3 -sulfonamide (85.0 mg, 0.309 mmol) were dissolved in acetonitrile (2 mL). Triethylamine (0.861 mL, 0.618 mmol) was added to this solution, and the reaction mixture was heated to a temperature of 800C for 15 hours. After purification by silica chromatography using a gradient of 25%-66% EtOAc/hexanes, N-(2- ( IH-1, 2,3 -triazol-4-yl)propan-2-yl)-<strong>[87394-65-8]4-(5-chloropyridin-2-yl)piperazine</strong>-l -sulfonamide (54.4 mg, 46%) was isolated as a solid. MS APCI (-) m/z 383.9 detected. 1H NMR (400 MHz. CD3OD) delta 8.01 (s, IH), 7.75 (s, IH), 7.74-7.50 (m, IH), 6.73-6.78 (m, IH), 3.38 (m, 4H), 3.04 (m, 4H), 1.69 (s, 6H).

Reference： [1]Patent: WO2008/147763,2008,A1 .Location in patent: Page/Page column 23

15
[ 1219623-42-3 ]
[ 87394-65-8 ]
[ 1219624-30-2 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃;	Example 53; l-{2-[4-(5-chloropyridin-2-yl)piperazin-l-yl]-2-oxoethyl}-3,3-diphenylpyrrolidin-2-one; A solution of l-(5-chloropyridin-2-yl)piperazine (0.037 g, 0.186 mmol), 2-(2-oxo-3,3- diphenylpyrrolidin-l-yl)acetic acid (Example 1C, 0.050 g, 0.169 mmol) and iV1-((ethylimino)methylene)-Lambdaf ,I -dimethylpropane- 1,3 -diamine hydrochloride (0.049 g, 0.254 mmol) in dichloromethane (2 mL) was stirred at room temperature. After stirring overnight, the reaction was loaded directly onto a SF 15- 12 silica gel column (Analogix, Burlington, WI), and the title compound was eluted using a gradient of 5% to 100% ethyl acetate/hexanes over 25 minutes (flow = 30 mL/minute). 1H NMR (300 MHz, CDCl3) delta ppm 8.12 (dd, J = 2.6, 0.7 Hz, 1 H), 7.45 (dd, J = 9.0, 2.7 Hz, 1 H), 7.18-7.38 (m, 10 H), 6.54 (dd, J = 9.1 , 0.7 Hz, 1 H), 4.24 (s, 2 H), 3.67-3.72 (m, 2 H), 3.54 (t, J= 6.6 Hz, 2 H), 3.51-3.56 (m, 2 H), 3.44-3.50 (m, 2 H), 3.36-3.42 (m, 2 H), 2.82 (t, J= 6.6 Hz, 2H); MS (ESI+) m/z 475 (M+H)+.

Reference： [1]Patent: WO2010/39947,2010,A1 .Location in patent: Page/Page column 90

16
C₂₁H₂₉NO₄ [ No CAS ]
[ 87394-65-8 ]
C₃₀H₃₉ClN₄O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 1728 - 1734

17
[ 1143575-87-4 ]
[ 87394-65-8 ]
[ 1143574-10-0 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 120℃;Microwave irradiation;	8.5 (1-{2-[4-(5-Chloropyridin-2-yl)-piperazin-1-yl]-5-oxo-6,7-dihydro-5H-5lambda4-thieno[3,2-d]pyrimidin-4-ylamino}-cyclopropyl)-methanol Example 13 0.1 g (IV-4) (see 8.4) is placed in 3 ml N-methyl-2-pyrrolidone, then 182 mul diisopropylethylamine and 0.08 g <strong>[87394-65-8]1-(5-chloropyridin-2-yl)-piperazine</strong> are added. The reaction mixture is heated in the microwave at 120 C., until no further reaction takes place. The product is purified by chromatography (preparative HPLC, method A). Analytical HPLC-MS (method B): RT=1.09 min.
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 120℃;Microwave irradiation;	8.5 (1-{2-[4-(5-chloropyridin-2-yl)-piperazin-1-yl]-5-oxo-6,7-dihydro-5H-5lambda4-thieno[3,2-d]pyrimidin-4-ylamino}-cyclopropyl)-methanol (Example 1.8) 0.1 g (IV-4) is placed in 3 ml N-methyl-2-pyrrolidone, then 182 mul diisopropylethylamine and 0.08 g <strong>[87394-65-8]1-(5-chloropyridin-2-yl)-piperazine</strong> are added. The reaction mixture is heated to 120 C. in the microwave until there is no further reaction. The product is purified by chromatography (preparative HPLC, method A). Analytical HPLC-MS (method B): RT=1.09 min.

Reference： [1]Patent: US2010/305102,2010,A1 .Location in patent: Page/Page column 16-17
[2]Patent: US2013/237527,2013,A1 .Location in patent: Paragraph 0232; 0233

18
[ 107-14-2 ]
[ 87394-65-8 ]
[ 1252676-29-1 ]

Reference： [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 7344 - 7355

19
6-bromo-N-((E)-5-hydroxyadamantan-2-yl)picolinamide [ No CAS ]
[ 87394-65-8 ]
6-(4-(5-chloropyridin-2-yl)piperazin-1-yl)-N-((E)-5-hydroxyadamantan-2-yl)picolinamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36%		Step 3: Synthesis of 6-(4-(5-Chloropyridin-2-yl)piperazin-1-yl)- N -(( E )-5-hydroxyadamantan-2-yl)picolinamide [257] 6-Bromo-N-((E)-5-hydroxyadamantan-2-yl)picolinamide(50 mg, 0.142 mmol), <strong>[87394-65-8]1-(5-chloropyridin-2-yl)piperazine</strong> (34 mg, 0.171 mmol), Pd2(dba)3 (2.6 mg, 0.003 mmol), xantphos (4.9 mg, 0.009 mmol), and sodium-tert-butoxide (20 mg, 0.213 mmol) were suspended in toluene (3 ml), and then the resulting liquid was stirred at 100oC under nitrogen stream for 3 hours. A saturated aqueous ammonium chloride solution (15 ml) was added to the resulting reaction liquid, followed by extraction with MC (20 ml x 2). The organic layer was dried over anhydrous sodium sulfate, followed by filtration and concentration, and then the residue thus obtained was subjected to MPLC (5% MeOH/MC), to obtain 24 mg of yellow solid (36%). MS (ESI): 468[M+H]+ [258]

Reference： [1]Patent: WO2011/139107,2011,A2 .Location in patent: Page/Page column 39-40

20
[ 945422-86-6 ]
[ 87394-65-8 ]

Yield	Reaction Conditions	Operation in experiment
99%		Step 2: Synthesis of 1-(5-Chloropyridin-2-yl)piperazine [255] Tert-butyl 4-(5-chloropyridin-2-yl)piperazine-1-carboxylate (170 mg, 0.571 mmol) was dissolved in MC (3 ml), followed by addition of trifluoroacetic acid (3 ml), and then the resulting mixture was stirred at room temperature for 2 hours. The resulting reaction liquid was concentrated under reduced pressure, followed by addition of a saturated aqueous NaHCO3 solution (15 ml), and extracted with MC (15 ml x 3). The organic layer was dried over anhydrous sodium sulfate, followed by filtration, concentration, and vacuum drying, to obtain 112 mg of white solid (99%).

Reference： [1]Patent: WO2011/139107,2011,A2 .Location in patent: Page/Page column 39

21
[ 40473-01-6 ]
[ 87394-65-8 ]

Reference： [1]Patent: WO2011/139107,2011,A2

22
[ 1590439-70-5 ]
[ 87394-65-8 ]
C₃₀H₃₃ClN₆O₇ [ No CAS ]

Reference： [1]ACS Combinatorial Science,2014,vol. 16,p. 232 - 237

23
[ 87394-65-8 ]
[ 68691-77-0 ]
C₂₁H₂₄ClN₅O₆ [ No CAS ]

Reference： [1]ACS Combinatorial Science,2014,vol. 16,p. 232 - 237

24
2',3'-o-isopropylideneadenosine-5-carboxylic acid [ No CAS ]
[ 87394-65-8 ]
C₂₂H₂₅ClN₈O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In acetonitrile; at 20℃; for 3h;Automated synthesizer;	General procedure: Approximately 0.5 mmol of 2 and 0.5 mmol of HATU were dispensed in 24 reaction wells (MiniBlock XT) using a dispensing spatula and funnel. To each well were added 10 mL of anhydrous MeCN, (0.5 mmol) of the appropriate amine in MeCN, and then 0.13 mL of DIPEA (0.75 mmol) through the septa sheet. The reaction block was covered and shaken at room temperature for 180 minutes (TLC monitored). Two grams of silica gel were added to each well and the reaction block was placed on a parallel centrifugal evaporator. After automated flash chromatography, the obtained pure intermediate (0.25 mmol) and 4 mL of formic acid (50%) were dispensed in 24 reaction wells (MiniBlock XT), heated to 70 C and shaken vigorously for 2 h whereupon TLC showed no remaining starting material. Silica gel (1 g) was added to each well and the mixture was evaporated, dried on a parallel centrifugal evaporator and the dry solid was chromatographed to give the desired product.

Reference： [1]Nucleosides, nucleotides and nucleic acids,2014,vol. 33,p. 709 - 729

25
2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate [ No CAS ]
[ 87394-65-8 ]
3-{2-[4-(5-chloro-pyridin-2-yl)-piperazin-1-yl]-ethyl}-2-oxa-spiro[4.5]decan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
51%	In tetrahydrofuran; at 60℃; for 48h;	To a solution of 2-(i--oxo-2-oxaspiro[45]decan-3--yflethyi 4-rnethyibenzenesuifonate (.050g, 0.1 5mmol) in 4mL Tetrahydrofuran, 1 -(5-chloropyridin-2- yl)piperazine (.073g, 0.37mmol) was added and stirred at 60 C for 48 hours. The precipitate was filtered. The filtrate was concentrated to an oil under reduced pressure. The crude oil was purified by reverse phase flash chromatography using acetonitrle/H20/0. 1% formic acid as eluent (5% acetonitrile to 95% acetonitrile over a 15 minute gradient) to afforded 3- {2-[4-(5-Chloro-pyridin-2-yl)-piperazin- 1-yl]-ethyl}-2-oxa-spiro[4.5]decan-1-one (0.027g, 51%) as an off white solid. ?H NMR (400MHz, Chloroform-d) oe 8.12 (d, J = 2.4 Hz, 1H), 7.43 (dd, J = 9.0 Hz, J = 2.6 Hz, 1H), 6.59 (d, J = 9.0 Hz, 1H) 4.52(m, 1H), 3.53(pen, J = 5.6 Hz, J = 1.4 Hz , 4H) 2.57 (m, 4H), 2.54(m, 2H), 2.43(m, 1H), 1.86(m, 4H), 1.69 (m, 6H), 1.35(m, 3H). LC/MS M+1 378.2.
51%	In tetrahydrofuran; at 60℃; for 48h;	To a solution of 2-(1 -oxo-2-oxaspiro[4.5j clecan-3-yl)ethyi 4- rnethyibenzenesuifonate (0.050g, 0.15 mmol) in 4 mL Tetrahydrofuran, 1-(5-chloropyridin-2- yl)piperazine (0.073g, 0.37mmol) was added and the reaction mixture was stirred at 60 C for 48 hours. The precipitate was filtered. The filtrate was concentrated to an oil under reduced pressure. The cmde oil was purified by reverse phase flash chromatography using acetonitrile/H20/0.1% formic acid as eluent (5% acetonitrile to 95% acetonitrile over a 15 minute gradient) to afforded 3- {2-[4-(5-chloro-pyridin-2-yl)-piperazin- 1 -ylj -ethyl } -2-oxa- spiro[4.Sjdecan-1-one (0.027g, 51%) as an off white solid. ?H NMR (400MHz, chloroform-d) 3 8.12 (d, J= 2.4 Hz, 1H), 7.43 (dd, J= 9.0 Hz, J 2.6 Hz, 1H), 6.59 (d, J 9.0 Hz, 1H)4.52(m, 1H), 3.53(pen, J= 5.6 Hz, J= 1.4 Hz, 4H) 2.57 (m, 4H), 2.54(m, 2H), 2.43(m, 1H), 1.86(m, 4H), 1.69 (m, 6H), 1.35(m, 3H). LC/MS M+1 378.2.

Reference： [1]Patent: WO2016/40554,2016,A1 .Location in patent: Paragraph 0267
[2]Patent: WO2016/183150,2016,A1 .Location in patent: Paragraph 0456

26
5-[(3,4-dihydro-4-oxophthalazin-1-yl)methyl]-2,4-difluorobenzoic acid [ No CAS ]
[ 87394-65-8 ]
N-(5-chloropyridin-2-yl)-N'-{5-[(3,4-dihydro-4-oxophthalazin-1-yl)methyl]-2,4-difluorobenzoyl}piperazine [ No CAS ]

Reference： [1]Acta Pharmacologica Sinica,2017,vol. 38,p. 1521 - 1532

27
C₁₅H₁₆Cl₂F₃NO₂ [ No CAS ]
[ 87394-65-8 ]
2-chloro-N-(3-(4-(5-chloropyridin-2-yl)piperazine-1-carbonyl)-5-(trifluoromethyl)phenyl)-Nisopentylacetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43.9 mg	With N-ethyl-N,N-diisopropylamine; In dichloromethane;	General procedure: To a solution of S7 (502.3 mg, 1.4 mmol) in THF (10 mL) containing 10 muL DMF was added oxalylchloride (360.0 muL, 0.3 mmol) at room temperature. The solution was stirred for 2 h andconcentrated. The resulting acid chloride S8 (37.0 mg, 0.1 mmol) was reacted with thecorresponding amine (0.2 mmol) and N,N-Diisopropylethylamine (52.3 muL, 0.3 mmol) overnight.The solution was extracted with ethyl acetate (3 mL), washed with citric acid solution, saturatedNaHCO3, and concentrated. The residue was then purified by preparative TLC.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2018,vol. 28,p. 2682 - 2687

28
[ 87394-65-8 ]
[ 3874-54-2 ]
4-(4-(5-chloropyridin-2-yl)piperazin-1-yl)-1-(4-fluorophenyl)butan-1-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; potassium iodide; In isopropyl alcohol; for 12h;Inert atmosphere; Reflux;	General procedure: General Procedure I: A mixture of 4-chloro-1-(4-fluorophenyl)butan-1-one (1.0 g, 5.0 mmol), 1-(5-chloropyridin-2-yl)-1,4-diazepane (1.2 g,5.7 mmol), KI (250 mg), NaHCO3 (1.0 g, 11.9 mmol) in iPrOH (10 mL)was heated to reflux under N2 for 12 h. After cooling to rt, the mixturewas diluted with EtOAc (500 mL) and washed with water (2×300 mL).The organic layer was dried over Na2SO4, filtered and the filtrate wasconcentrated in vacuo to dryness to obtain a residue which was purifiedby column chromatography on silica gel to afford 4-(4-(5-chloropyridin-2-yl)-1,4-diazepan-1-yl)-1-(4-fluoro-phenyl)butan-1-one 2 as a freebase.

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 2421 - 2426

29
[ 87394-65-8 ]
4-(4-(5-chloropyridin-2-yl)piperazin-1-yl)-1-(4-fluorophenyl)butan-1-one hydrochloride [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 2421 - 2426

30
[ 87394-65-8 ]
1-(5-chloropyridin-2-yl)-4-(4-(4-fluorophenyl)butyl)piperazine hydrochloride [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 2421 - 2426

31
[ 54540-58-8 ]
[ 87394-65-8 ]
1-(5-chloropyridin-2-yl)-4-(4-(4-fluorophenyl)butyl)piperazine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydrogencarbonate; potassium iodide; In isopropyl alcohol; for 12h;Inert atmosphere; Reflux;	General procedure: General Procedure I: A mixture of 4-chloro-1-(4-fluorophenyl)butan-1-one (1.0 g, 5.0 mmol), 1-(5-chloropyridin-2-yl)-1,4-diazepane (1.2 g,5.7 mmol), KI (250 mg), NaHCO3 (1.0 g, 11.9 mmol) in iPrOH (10 mL)was heated to reflux under N2 for 12 h. After cooling to rt, the mixturewas diluted with EtOAc (500 mL) and washed with water (2×300 mL).The organic layer was dried over Na2SO4, filtered and the filtrate wasconcentrated in vacuo to dryness to obtain a residue which was purifiedby column chromatography on silica gel to afford 4-(4-(5-chloropyridin-2-yl)-1,4-diazepan-1-yl)-1-(4-fluoro-phenyl)butan-1-one 2 as a freebase.

Reference： [1]Bioorganic and Medicinal Chemistry,2019,vol. 27,p. 2421 - 2426

32
[ 380346-54-3 ]
[ 87394-65-8 ]
2-(4-(5-chloropyridin-2-yl)piperazin-1-yl)-N-(3-ethylphenyl)acetamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3722 - 3740

33
[ 78205-18-2 ]
[ 87394-65-8 ]
2-(4-(5-chloropyridin-2-yl)piperazin-1-yl)-N-(pyridin-3-yl)acetamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3722 - 3740

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P342	If experiencing respiratory symptoms:
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P378
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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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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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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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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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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
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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
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H370	Causes damage to organs
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H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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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. 87394-65-8 ]

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[ 87394-65-8 ] Synthesis Path-Downstream 1~33

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Pyridines

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