[ CAS No. 16263-52-8 ] {[proInfo.proName]}

Name: 16263-52-8|3-Chloro-1,2-benzisoxazole|97%
Brand: Ambeed
SKU: A184444
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Quality Control of [ 16263-52-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 16263-52-8 ]

Product Details of [ 16263-52-8 ]

CAS No. :	16263-52-8	MDL No. :	MFCD03407314
Formula :	C₇H₄ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INWUFXPCLZRSBH-UHFFFAOYSA-N
M.W :	153.57	Pubchem ID :	2779780
Synonyms :

Calculated chemistry of [ 16263-52-8 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.02
TPSA :	26.03 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.111 mg/ml ; 0.000724 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.208 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.047 mg/ml ; 0.000306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Safety of [ 16263-52-8 ]

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 [ 16263-52-8 ]

* 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.

Upstream synthesis route of [ 16263-52-8 ]
Downstream synthetic route of [ 16263-52-8 ]

[ 16263-52-8 ] Synthesis Path-Upstream 1~3

1
[ 21725-69-9 ]
[ 16263-52-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 3, p. 359 - 369
[2] Il Farmaco; edizione scientifica, 1968, vol. 23, # 11, p. 1081 - 1096

2
[ 21725-69-9 ]
[ 16263-52-8 ]

Reference： [1] Tetrahedron: Asymmetry, 1995, vol. 6, # 2, p. 321 - 324
[2] Chemische Berichte, 1967, vol. 100, # 10, p. 3326 - 3330
[3] Organic Process Research and Development, 2011, vol. 15, # 6, p. 1328 - 1335

3
[ 89-73-6 ]
[ 16263-52-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 3, p. 359 - 369

[ 16263-52-8 ] Synthesis Path-Downstream 1~58

1
[ 2955-88-6 ]
[ 16263-52-8 ]
[ 19767-31-8 ]

Reference： [1]Farmaco, Edizione Scientifica,1968,vol. 23,p. 1081 - 1096

2
[ 21725-69-9 ]
[ 16263-52-8 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369
[2]Farmaco, Edizione Scientifica,1968,vol. 23,p. 1081 - 1096

3
[ 110-73-6 ]
[ 16263-52-8 ]
(2-benzo[d]isoxazol-3-yloxy-ethyl)-ethyl-amine [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1968,vol. 23,p. 1081 - 1096

4
[ 100-37-8 ]
[ 16263-52-8 ]
(2-benzo[d]isoxazol-3-yloxy-ethyl)-diethyl-amine [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1968,vol. 23,p. 1081 - 1096

5
[ 21725-69-9 ]
[ 16263-52-8 ]

Reference： [1]Tetrahedron Asymmetry,1995,vol. 6,p. 321 - 324
[2]Chemische Berichte,1967,vol. 100,p. 3326 - 3330
[3]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

7
[ 108-01-0 ]
[ 16263-52-8 ]
[ 19767-29-4 ]

Reference： [1]Farmaco, Edizione Scientifica,1968,vol. 23,p. 1081 - 1096

8
[ 3179-63-3 ]
[ 16263-52-8 ]
(3-benzo[d]isoxazol-3-yloxy-propyl)-dimethyl-amine [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1968,vol. 23,p. 1081 - 1096

9
[ 622-93-5 ]
[ 16263-52-8 ]
(3-benzo[d]isoxazol-3-yloxy-propyl)-diethyl-amine [ No CAS ]

Reference： [1]Farmaco, Edizione Scientifica,1968,vol. 23,p. 1081 - 1096

10
[ 110-85-0 ]
[ 16263-52-8 ]
[ 87691-89-2 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile; at 130℃; for 5.0h;Heating / reflux;	A two liter reactor was charged with the chloro-oxazole compound (95g, 0.619), piperazine (236g 2.74 m) and ACETONITRILE (500 mL). The reactor was sealed, stirred and slowly warmed to an internal temperature of 130C then maintained at that temperature for 5 hours. The reactor was cooled, vented, and rinsed with water. The reaction was worked up in the usual manner to afford the product.

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369
[2]Patent: WO2004/37820,2004,A1 .Location in patent: Page 39

11
[ 505-66-8 ]
[ 16263-52-8 ]
[ 99748-46-6 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

12
[ 288-32-4 ]
[ 16263-52-8 ]
3-(1-imidazolyl)-1,2-benzisoxazole [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1994,vol. 29,p. 75 - 84

13
[ 16263-52-8 ]
[ 16302-63-9 ]

Reference： [1]Zeitschrift fur Chemie,1980,vol. 20,p. 18

14
cis-(octahydropyrido[1,2-a]pyrazin-7-yl)methanol [ No CAS ]
[ 16263-52-8 ]
((7S,9aS)-2-Benzo[d]isoxazol-3-yl-octahydro-pyrido[1,2-a]pyrazin-7-yl)-methanol [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,1995,vol. 6,p. 321 - 324
[2]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

15
[ 88915-26-8 ]
[ 16263-52-8 ]
Benzo[d]isoxazol-3-yl-(1-benzyl-piperidin-4-ylmethyl)-amine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2721 - 2734

16
[ 86945-25-7 ]
[ 16263-52-8 ]
3-[2-[(1-Phenylmethyl)-4-piperidyl]ethylamino]-1,2-benzisoxazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2721 - 2734

17
[ 123855-51-6 ]
[ 16263-52-8 ]
[ 145509-17-7 ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2721 - 2734

18
(7RS,9aSR)-trans-(octahydropyrido[1,2-a]pyrazin-7-yl)methanol [ No CAS ]
[ 16263-52-8 ]
trans-7-hydroxymethyl-2-(2-benz<d>isoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydro-2H-pyrido<1,2-a>pyrazine [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1995,vol. 32,p. 857 - 862

19
[ 109384-19-2 ]
[ 16263-52-8 ]
[ 400797-97-9 ]

Yield	Reaction Conditions	Operation in experiment
	With NaH; In dichloromethane; N,N-dimethyl-formamide; mineral oil;	A. 4-(Benzo[d]isoxazol-3-yloxy)-piperidine-1-carboxylic acid tert-butyl ester. To a stirred solution of 263 mg of t-butyl-4-hydroxy-1-piperidinecarboxylate (1.3 mmol) in 5 mL of dry DMF was added 52 mg of 60% NaH in mineral oil (1.3 mmol). After stirring at room temperature for 10 min, 100 mg (0.65 mmol) of <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> in DMF (1 mL) was added. The mixture was stirred at 40 C. overnight and then partitioned between EtOAc (50 mL) and water (20 mL) and separated. The aqueous layer was further extracted with EtOAc (2*30 mL). The combined organic layers were then washed with water (25 mL), brine, dried over Na2SO4, and the solvent was removed under reduced pressure to give crude product. Purification by chromatography (silica, gradient elution of 40% hexanes/CH2Cl2 to 100% CH2Cl2) gave 176 mg (85%) product as a light yellow solid. MS (electrospray): exact mass calculated for C17H22N2O4, 318.16; m/z found, 341.1 [M+Na]+. 1H NMR (CDCl3, 400 MHz): 7.64 (dt, J=8.02,1.17 Hz, 1H), 7.53 (ddd, J=8.41, 7.04, 1.17 Hz, 1H), 7.43 (dt, J=8.41, 0.78 Hz, 1H), 7.27 (ddd, J=8.02, 7.04, 0.78 Hz, 1H), 5.07 (m, 1H), 3.87-3.77 (br m, 2H), 3.30 (m, 2H), 2.17-2.10 (br m, 2H), 1.93-1.84 (br m, 2H), 1.48 (s, 9H).

Reference： [1]Patent: US2005/101587,2005,A9

20
[ 89-73-6 ]
[ 16263-52-8 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

21
[ 16263-52-8 ]
[ 87691-97-2 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

22
[ 16263-52-8 ]
[ 87691-95-0 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

23
[ 16263-52-8 ]
3-(4-{3-[2-(4-Fluoro-phenyl)-[1,3]dioxolan-2-yl]-propyl}-piperazin-1-yl)-benzo[d]isoxazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

24
[ 16263-52-8 ]
[ 87692-13-5 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

25
[ 16263-52-8 ]
[ 87692-00-0 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

26
[ 16263-52-8 ]
[ 99748-53-5 ]

Reference： [1]Journal of Medicinal Chemistry,1986,vol. 29,p. 359 - 369

27
[ 16263-52-8 ]
[ 73498-29-0 ]

Reference： [1]Zeitschrift fur Chemie,1980,vol. 20,p. 18

28
[ 13325-10-5 ]
[ 16263-52-8 ]
[ 263543-97-1 ]

Yield	Reaction Conditions	Operation in experiment
93%	potassium iodide; at 80℃; for 96.0h;	a) A mixture of <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> (0.08 mol), 4-amino-1-butanol (0.24 mol) and potassium iodide (1 g) was stirred for 4 days at 80 C. The reaction mixture was cooled, dissolved in CH2Cl2 and purified by column chromatography over silica gel (eluent: CH2Cl2/CH3OH 95/5). The pure fractions were collected and the solvent was evaporated, yielding 15.4 g (93%)of 4-(1,2-benzisoxazol-3-ylamino)-1-butanol (interm. 7).
15.4 g (93%)	With Ki; In dichloromethane;	a) A mixture of <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> (0.08 mol), 4-amino-1-butanol (0.24 mol) and KI (1 g) was stirred for 4 days at 80 C. The reaction mixture was cooled, dissolved in CH2Cl2 and purified by column chromatography over silica gel (eluent: CH2Cl2/CH3OH 95/5). The pure fractions were collected and the solvent was evaporated, yielding 15.4 g (93%) of 4-(1,2-benzisoxazol-3-ylamino)-1-butanol (interm. 1).

Reference： [1]Patent: US6352999,2002,B1 .Location in patent: Page column 14
[2]Patent: US6495555,2002,B1

29
[ 4727-72-4 ]
[ 16263-52-8 ]
C₁₉H₂₀N₂O₂ [ No CAS ]

Reference： [1]Patent: US6335326,2002,B1 .Location in patent: Example 1

30
[ 717923-55-2 ]
[ 16263-52-8 ]
C₃₆H₃₇F₆N₅O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With sodium carbonate; potassium iodide; In 4-methyl-2-pentanone; at 160℃;Autoclave;	A mixture of final compound 2 (prepared according to Bl. b) (0.0014 mol), 3-chloro- 1,2-benzoisoxazole (0. 0015 mol), NA, C03 (0.0014 mol) and KI (0. 0014 mol) in 4- methylpentanone (20 ml, p. a. ) was stirred under N2 in autoclave at 160C over the weekend. The reaction mixture was cooled and the solvent was evaporated. The residue was partitioned between H2O/CH2CH and the aqueous layer was extracted with CH2C12. The organic layer was dried (MGS04), filtered off and the solvent was evaporated. The residue was purified by column chromatography over silica gel (gradient eluent: CH2C12/CH30H from 100/0 to 90/10). The product fractions were collected and the solvent was evaporated. Yield: 0.783 g of final compound 204 (82 %).

Reference： [1]Patent: WO2004/56799,2004,A2 .Location in patent: Page 64-65

31
(octahydro-quinazolin-3-yl)-methanol [ No CAS ]
[ 16263-52-8 ]
[ 156856-45-0 ]

Yield	Reaction Conditions	Operation in experiment
27%	With pyridine; 1,8-diazabicyclo[5.4.0]undec-7-ene; at 95℃; for 18.0h;	(Octahydro-quinazolin-3-yl)-methanol (18.8 g, 90.7 mmol), 1, 8-diazobicyclo [5.4. 0] - undec-7-ene (43.4 ml, 290.2 mmol), and 3-CHLORO-BENZO [d] ISOXAZOLE (13.9 g, 90. 7mmol) were dissolved in pyridine (60 ml), and then heated (95C) with stirring for 18 hours. Water (300 mL) and methylene chloride (250 mi of each) were added, and the mixture was vigorously stirred. The aqueous phase was then re-extracted with three 100 ml portions of fresh methylene chloride. The combined organic extracts were dried (anhydrous sodium sulfate) and concentrated in vacuo to an amorphous solid. Flash chromatography of the reaction mixture afford (7S, 9AS)-CIS- [2-BENZO [d] isoxazol-3-yl)-octahydro-pyrido-1, 2-a] PYRAZIN-7-YL]- methanol (7.08 g, 27% yield) as an white solid. Diagnostic C13 NMR (100 MHz, CDCl3) 26.5, 27.1, 34.5, 48.5, 53.9, 54.4, 58.4, 60.3, 67.8, 110.7, 116.3, 122.3, 122.5, 129.7, 161.2, 164.1 ; MS m/z 288.4 (M+1).

Reference： [1]Patent: WO2004/81007,2004,A1 .Location in patent: Page 54

32
(octahydro-quinazolin-3-yl)-methanol [ No CAS ]
[ 16263-52-8 ]
[ 156856-47-2 ]

Yield	Reaction Conditions	Operation in experiment
43%	With pyridine; 1,8-diazabicyclo[5.4.0]undec-7-ene; at 110℃; for 18.0h;	(OCTAHYDRO-QUINAZOLIN-3-YL)-METHANOL (5. 42 G, 26.2 MMOL), 1, 8-DIAZOBICYCLO [5.4. 0] - undec-7-ene (12.9 ML, 85 mmol), and 3-CHLORO-BENZO [DJISOXAZOLE (5.54 g, 32.3 mmol) were dissolved in pyridine (16 ML), AND THEN HEATED (110C) with stirring for 18 hours. 10% aqueous sodium bicarbonate and methylene chloride (250 mi of each) were added, and the mixture was vigorously stirred. The aqueous phase was then re-extracted with three 100 ml portions of fresh methylene chloride. The combined organic extracts were dried (anhydrous sodium sulfate) and concentrated in vacuo to an amorphous solid (4. 88 g). Flash chromatography of the entire sample (silica gel, 47-61 micron mesh; elution with methanol/methylene chloride = 6.94 in volume) afforded the title compound (3.46 g, 43% yield) as an amorphous solid. MS M/Z 306 (M+1).

Reference： [1]Patent: WO2004/81007,2004,A1 .Location in patent: Page 35

33
[ 75336-86-6 ]
[ 16263-52-8 ]
3-[(3R)-3-methylpiperazin-1-yl]-1,2-benzisoxazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In 2-ethoxy-ethanol; for 18.0h;Heating / reflux;	A solution of (2R)-2-methylpiperazine (0.13 g, 1.3 mmol), <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> (0.2 g, 1.3 mmol) and triethylamine (0.36 mL, 2.6 mmol) in ethoxyethanol (8 mL) was heated at reflux for 18 hours. The reaction mixture was allowed to cool and then evaporated under reduced pressure. The residue was dissolved in dichloromethane (20. mL) and washed with water (2 X 10 mL). The organic layer was dried (MgSO4) and evaporated under reduced pressure to afford the title compound as a brown oil, 0.14 g. LRMS (APCI+): m/z [M+H]+ 218

Reference： [1]Patent: WO2005/121094,2005,A1 .Location in patent: Page/Page column 45

34
ammonium chloride [ No CAS ]
[ 181633-42-1 ]
[ 16263-52-8 ]
[ 374555-51-8 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; In tetrahydrofuran; hexane; dichloromethane; ethyl acetate;	EXAMPLE 29 To a solution of [6-(2-methylpyridin-3-yloxy)pyridin-3-yl]amine (0.22 g) in tetrahydrofurane (5 ml) was added dropwise a solution of n-butyl lithium in n-hexane (1.54 M, 0.62 ml) at 0 C. The mixture was allowed to stir at 0 C. for 30 minutes, and to the mixture was added a solution of <strong>[16263-52-8]3-chlorobenzo[d]isoxazole</strong> (0.1 g) in tetrahydrofuran (3 ml) at 0 C. The reaction mixture was allowed to stir at ambient temperature for 15 hours, and was taken up into a mixture of ethyl acetate and an aqueous ammonium chloride solution. The separated organic layer was washed well with water, dried over potassium carbonate and evaporated under reduced pressure. The residue was purified by a column chromatography on silica gel (60 ml) eluding with 0-3% methanol in dichloromethane. The obtained product was triturated with diisopropyl ether to give (benzo[d]isoxazol-3-yl)-[6-(2-methylpyridin-3-yloxy)pyridin-3-yl]amine (49 mg). APCI-mass; 319 (m/z, [M+H]+) NMR (DMSO-d6, delta): 2.34 (3H, s), 7.18 (1H, d, J=8.8 Hz), 7.23-7.45 (2H, m), 7.49 (1H, d, J=8.0 Hz), 7.55-7.63 (2H, m), 8.10 (1H, d, J=7.9 Hz), 8.20-8.39 (2H, m), 8.42 (1H, d, J=2.8 Hz), 9.75 (1H, s).

Reference： [1]Patent: US2003/176454,2003,A1

35
[ 108-45-2 ]
[ 16263-52-8 ]
[ 374554-40-2 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; In tetrahydrofuran; hexane; dichloromethane; water; ethyl acetate;	REFERENCE EXAMPLE 23 To a solution of 1,3-phenylenediamine (1.2 g) in tetrahydrofuran (10 ml) was added dropwise a solution of n-butyl lithium in n-hexane (1.54 M, 5.8 ml) at 0 C. The mixture was stirred at 0 C. for 30 minutes, and added to a solution of <strong>[16263-52-8]3-chlorobenzo[d]isoxazole</strong> (0.30 g) in tetrahydrofuran (2 ml) at 0 C. The reaction mixture was allowed to stir at 0 C. for one hour, and was taken up into a mixture of ethyl acetate and water. The separated organic layer was washed well with water, dried over potassium carbonate. The organic layer was evaporated under reduced pressure to dryness. The residue was purified by a column chromatography on silica gel (60 ml) eluding with 0-1% methanol in dichloromethane. The obtained product was triturated with diisopropyl ether to give N-(benzo[d]isoxazol-3-yl)benzene-1,3-diamine (161 mg). APCI-mass; 226 (m/z, [M+H]+) NMR (DMSO-d6, delta): 5.12 (2H, brs), 6.19 (1H, d, J=7.7 Hz), 6.81 (1H, d, J=8.7 Hz), 6.95 (1H, d, J=7.9 Hz), 7.01 (1H, d, J=1.7 Hz), 7.30-7.40 (1H, m), 7.53-7.68 (2H, m), 8.15 (1H, d, J=7.8 Hz), 9.21 (1H, s).

Reference： [1]Patent: US2003/176454,2003,A1

36
[ 57260-71-6 ]
[ 16263-52-8 ]
[ 400803-16-9 ]

Yield	Reaction Conditions	Operation in experiment
82 mg (42%)	With 1,8-diazabicyclo[5.4.0]undec-7-ene; In pyridine;	A. 4-Benzo[d]isoxazol-3-yl-piperazine-1-carboxylic acid tert-butyl ester. To a stirred solution of 100 mg (0.65 mmol) of <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> in pyridine (1 mL) was added 145 mg of piperazine-1-carboxylic acid tert-butyl ester (0.78 mmol) and 0.18 mL of DBU (0.78 mmol). The mixture was stirred at 100 C. overnight and then partitioned between EtOAC (50 mL) and water (20 mL) and separated. The aqueous layer was extracted with EtOAC (2*30 mL). The combined organic layers were then washed with water (25 mL), brine, dried over Na2SO4, and the solvent was removed under reduced pressure to give crude product. Purification by column chromatography (silica, 60-100% CH2Cl2/hexanes) gave 82 mg (42%) of the desired product as a light yellow solid. MS (electrospray): exact mass calculated for C16H21N3O3, 303.16; m/z found, 326.1 [M+Na]+. 1H NMR (CDCl3, 400 MHz): 7.68 (dt, J=8.02, 0.98 Hz, 1H), 7.52-7.44 (m, 2H), 7.24 (ddd, J=8.42, 6.46, 1.57 Hz, 1H), 3.66-3.61 (m, 4H), 3.56-3.49 (m, 4H), 1.49 (s, 9H).
82 mg (42%)	With 1,8-diazabicyclo[5.4.0]undec-7-ene; In pyridine;	A. 4-Benzo[d]isoxazol-3-yl-piperazine-1-carboxylic Acid tert-butyl Ester. To a stirred solution of 100 mg (0.65 mmol) of <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> in pyridine (1 mL) was added 145 mg of piperazine-1-carboxylic acid tert-butyl ester (0.78 mmol) and 0.18 mL of DBU (0.78 mmol). The mixture was stirred at 100 C. overnight and then partitioned between EtOAC (50 mL) and water (20 mL) and separated. The aqueous layer was extracted with EtOAC (2*30 mL). The combined organic layers were then washed with water (25 mL), brine, dried over Na2SO4, and the solvent was removed under reduced pressure to give crude product. Purification by column chromatography (silica, 60-100%CH2Cl2/hexanes) gave 82 mg (42%) of the desired product as a light yellow solid. MS (electrospray): exact mass calculated for C16H21N3O3, 303.16; m/z found, 326.1 [M+Na]+. 1H NMR (CDCl3, 400 MHz): 7.68 (dt, J=8.02, 0.98 Hz, 1H), 7.52-7.44 (m, 2H), 7.24 (ddd, J=8.42, 6.46, 1.57 Hz, 1H), 3.66-3.61 (m, 4H), 3.56-3.49 (m, 4H), 1.49 (s, 9H).

Reference： [1]Patent: US2003/69240,2003,A1
[2]Patent: US2003/73672,2003,A1

37
[ 1070-89-9 ]
[ 123066-64-8 ]
[ 16263-52-8 ]
[ 251655-36-4 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran;	Example 5 Synthesis of Benzo[d]isoxazol-3-yl-{4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}amine (Method D) To a stirred solution of 1-(4'-aminophenyl)-3,5-bis(trifluoromethyl)pyrazole (0.20 g, 0.68 mmol) and 3-chlorobenzisoxazole (0.10 g, 0.65 mmol) in tetrahydrofuran (2.5 mL) under argon was added sodium bis-trimethylsilyl amide (1.0 M in tetrahydrofuran, 0.68 mL, 0.68 mmol). After seven days, the mixture was diluted with water, and extracted with ethyl acetate. The organic layer was washed with brine, dried (magnesium sulfate) and concentrated. The residue was purified by flash chromatography (elution with ethyl acetate/hexanes) to give the above-named compound (0.050 g). m.p. 209-210 C. NMR (CDCl3, 400 MHz): delta 7.77 (d, 1H), 7.64 (m, 3H), 7.53 (d, 2H), 7.37 (m, 1H), 7.09 (s, 1H), 6.68 (s, 1H).

Reference： [1]Patent: US6506747,2003,B1

38
[ 86945-25-7 ]
[ 584-08-7 ]
[ 16263-52-8 ]
3-[2-[(1-Phenylmethyl)-4-piperidyl]ethylamino]-1,2-benzisoxazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%	In dimethyl sulfoxide;	EXAMPLE 22 3-[2-[(1-Phenylmethyl)-4-piperidyl]ethylamino]-1,2-benzisoxazole STR36 The procedure described in Example 21 was followed with <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> (0.682 g, 4.44 mmol), 4-aminoethyl-1-phenylmethyl piperidine (0.970 g, 4.44 mmol), and K2 CO3 (0.614 g, 4.44 mmol) in DMSO (30 mL). After purification, the title compound (0.231 g, 15%) was obtained as a pale yellow oil. 1 H-NMR (CDCl3) delta7.45-7.54 (m, 2H), 7.24-7.40 (m, 6H), 7.19 (t, 1H, J=7.8 Hz), 4.40 (brt, 1H, J=5.5 Hz), 3.52 (s, 2H), 3.45 (dt, 2H, J=7.4 Hz, J=6.0 Hz), 2.91 (brd, 2H, J=11.8 Hz), 1.99 (brt, 2H, J=11.2 Hz), 1.62-1.73 (m, 4H), 1.37-1.52 (m, 3H). 13 C-NMR (CDCl3) delta162.7, 158.6, 137.8, 129.8, 129.4, 128.2, 127.1, 122.1, 119.8, 116.3, 110.0, 63.3, 53.6, 41.5, 36.1, 33.4, 32.0. EIMS: 335 (M+), 244, 199, 186, 172, 91 (base).

Reference： [1]Patent: US5538984,1996,A

39
[ 41239-40-1 ]
[ 16263-52-8 ]
N-methyl-N-[2-(4-morpholinyl)ethyl]-1,2-benzisoxazol-3-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 6 N-methyl-N-[2-(4-morpholinyl)ethyl]-1,2-benzisoxazol-3-amine To a sealed tube was added <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> (3.0 g) and N-methyl-N-[2-(4-morpholinyl)ethyl]-amine (12.7 g). The reaction was heated to 140 C. over 72 hours and then cooled to room temperature. The residue was partitioned between EtOAc and water, extracted again with EtOAc, and the organic phase was dried over MgSO4 and concentrated in vacuo. Hash column chromatography (silica gel) eluding with 1-3% MeOH/DCM provided the product (1.2 g), as an oil. ANALYSIS: Calculated for C14 H19 N3 O2: 64.35%C 7.33%H 16.08%N Found: 64.28%C 7.03%H 15.88%N

Reference： [1]Patent: US5494908,1996,A

40
[ 4146-04-7 ]
[ 16263-52-8 ]
· 3-(2-Aminopentyloxy)-1,2-benzoisoxazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; water; ethyl acetate;	(1) A solution of 2.86 g of 2-amino-1-pentanol in 2 ml of tetrahydrofuran is added to a suspension of 2.24 g of 60% (w/w) sodium hydride in 20 ml of tetrahydrofuran at 20-25 C. and they are refluxed for two hours. Subsequently, under reflux, a solution of 4.3 g of <strong>[16263-52-8]3-chloro-1,2-benzoisoxazole</strong> in 30 ml of tetrahydrofuran is added and refluxed for a further one hour. After cooling, the solvent is removed by distillation under reduced pressure. Ethyl acetate and water are added to the residue obtained, and after shaking, the organic layer is separated. The separated organic layer is washed with a saturated saline solution, dried over anhydrous magnesium sulfate, and thereafter purified by a silica gel column chromatography [eluant:chloroform:methanol=20:1], to obtain 5.38 g of oily 3-(2-aminopentyloxy)-1,2-benzoisoxazole.

Reference： [1]Patent: US5578627,1996,A

41
[ 123855-51-6 ]
[ 16263-52-8 ]
3-<<1-(phenylmethyl)-4-piperidinyl>methoxy>-1,2-benzisoxazole fumarate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With NaH; In N,N-dimethyl-formamide;	EXAMPLE 20 3-[(1-Phenylmethyl-4-piperidyl)methoxy]-1, 2-benzisoxazole fumarate STR34 a) 4-[(1,2-Benzisoxazol-3-yl)oxymethyl]-1-piperidinecarboxylic acid, 1-(1,1-dimethylethyl)ester NaH (60% mineral oil dispersion, 0,941 g, 23.53 mmol) was added in portions to a solution of 4-hydroxymethyl-1-piperidinecarboxylic acid, 1-(1,1-dimethylethyl)ester (4.82 g, 22.41 mmol) in DMF (220 mL) at 0 C. After 10 minutes, the reaction was warmed to room temperature and <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> (3.44 g, 22.41 mmol) was added. The mixture obtained was heated at 115 C. for 16 hours. The reaction mixture was diluted with EtOAc and washed with H2 O (4x), brine, dried (MgSO4), filtered, and concentrated. Purification by silica gel flash chromatography (10% EtOAc-hexanes) gave the title compound (4.16 g, 56%) as a white solid. M.p.: 103-104.5 C. 1 H-NMR (CDCl3) delta7.61 (d, 1H, J=7.9 Hz), 7.48-7.54 (m, 1H), 7.41 (d, 1H, J=8.5 Hz), 7.22-7.27 (m, 1H), 4.28 (d, 2H, J=6.5 Hz), 4.16 (br d, 2H, J=13.3 Hz), 2.75 (dt, 2H, J=13.2 Hz, J=2.6 Hz), 2.04-2.13 (m, 1H), 1.83 (br d, 2H, J=13.7 Hz), 1.45 (s, 9H), 1.30 (ddd, 2H, J=24.9 Hz, J=12.5 Hz, J=4.2 Hz).

Reference： [1]Patent: US5538984,1996,A

42
[ 110-85-0 ]
[ 16263-52-8 ]
3-(1-piperazinyl)-1,2-benzisoxaole hydrochloride [ No CAS ]
[ 87691-89-2 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 2 3-(1-Piperazinyl)-1,2-benzisoxazole STR27 A mixture of <strong>[16263-52-8]3-chloro-1,2-benzisoxazole</strong> (19.6 g., 0.128 mole) and piperazine (110 g., 1.28 mole) is heated for a period of 20 hr. at 120 C. in a closed reactor. The reaction mixture is diluted with water and the aqueous mixture repeatedly extracted with methylene chloride. Extracts are combined, dried over magnesium sulfate and concentrated in vacuo to afford 21.2 g. (82% yield) of 3-(1-piperazinyl)-1,2-benzidoxazole free base. A sample of the free base converted to the hydrochloride salt and crystallized from methanol-ethanol affords analytically pure 3-(1-piperazinyl)-1,2-benzisoxaole hydrochloride, m.p. 326 C. (dec.). Anal. Calcd. for C11 H13 N3 O.HCl: C, 55.12; H, 5.89; N, 17.54. Found: C, 55.25; H, 5.82; N, 17.53.

Reference： [1]Patent: US4411901,1983,A

Yield	Reaction Conditions	Operation in experiment
		(3) Pyridine (1.2 mL) and phosphorus oxychloride (2.1 mL) were added to the above-mentioned compound (2.0 g), and the mixture was stirred at 125C for 5 hr. Ice was added to the reaction mixture, and the mixture was extracted with chloroform. The extract was washed with water, dried and concentrated under reduced pressure to give 3-chlorobenz[d]isoxazole (1.7 g) as a brown solid.

44
(7S,9AS)-7-hydroxymethyl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine dihydrochloride [ No CAS ]
[ 16263-52-8 ]
[ 156856-45-0 ]

Reference： [1]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

45
[ 764714-59-2 ]
[ 16263-52-8 ]
((7R,9aS)-2-(benzo[d]isoxazol-3-yl)octahydro-1H-pyrido-[1,2-a]pyrazin-7-yl)methanol dihydrochloride [ No CAS ]

Reference： [1]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

46
[ 16263-52-8 ]
(x)C₄H₆O₆*C₁₆H₂₁N₃O₂ [ No CAS ]

Reference： [1]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

47
[ 16263-52-8 ]
((7R,9aS)-2-(benzo[d]isoxazol-3-yl)octahydro-1H-pyrido-[1,2-a]pyrazin-7-yl)methanol dihydrochloride [ No CAS ]

Reference： [1]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335
[2]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

48
[ 16263-52-8 ]
(7S,9AS)-Cis-7-formyl-2-(1,2-benzisoxazol-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[a]pyrazine [ No CAS ]

Reference： [1]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335
[2]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

49
[ 16263-52-8 ]
[ 156856-47-2 ]

Reference： [1]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335
[2]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

50
[ 16263-52-8 ]
[ 156856-45-0 ]

Reference： [1]Organic Process Research and Development,2011,vol. 15,p. 1328 - 1335

51
rac-(1R*,6S*)-3,8-diazabicyclo[4.2.0]octan-3-yl-(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone hydrochloride [ No CAS ]
[ 16263-52-8 ]
rac-((1R*,6S*)-8-(benzo[d]isoxazol-3-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; 1,8-diazabicyclo[5.4.0]undec-7-ene; at 110℃;	The title compound is prepared by reacting rac-(1 R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl(5- methyl-2-(2H-1 ,2,3-triazol-2-yl)phenyl)methanone hydrochloride (C.1 ) with 3- chlorobenzo[c/]isoxazole (commercially available) following General Method B. LC-MS (conditions B): rotamers tR1 = 0.82 min / tR2 = 0.85 min, [M + 1]+ = 415.14. To a solution of 1 mmol of secondary amine 1 , 4, 6 or 14 (Schemes 1 + 2 +3 + 4) in pyridine (5.5 ml.) are successively added DBU (2.5 mmol for the free amine; 3.5 mmol when HCI salt is present) and R1-CI or R2-CI (1 .2 mmol). The resulting suspension is stirred at 1 10 C overnight. Upon completion H20 is added and the aq. phase is extracted with EtOAc (3 times). The combined organic phases are washed with brine, dried over Na2S04, filtered and concentrated under reduced pressure. The residue is purified by column chromatography or by preparative HPLC (conditions C).

Reference： [1]Patent: WO2012/85857,2012,A1 .Location in patent: Page/Page column 81; 94

52
[ 77573-43-4 ]
[ 16263-52-8 ]
3-O-(1,2-benzoxazol-3-yl)ingenol-5,20-acetonide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A mixture of dry CsF (25-35 eq), heteroaryl chloride (3-5 eq) and dry DMSO was stirred in a closed vessel in an argon atmosphere at 130-140 C. and stirred until LC-MS of the crude reaction mixture indicated that approx. 50% of Cl was replaced with F. The reaction was cooled to room temperature and ingenol-5,20-acetonide was added. The reaction was stirred at room temperature until LC-MS of the crude reaction mixture showed that ingenol-5,20-acetonide was consumed. The reaction mixture was diluted with diethylether and water. The organic layer was further washed three times with water. The organic layer was dried over sodium sulfate, filtered and solvent was removed in vacuo. The crude product was purified by flash chromatography as described in procedure b. Compound 202 was prepared according to Procedure c. Starting material: 3-Chloro-1,2-benzoxazole. 1H NMR (300 MHz, CDC13) oe 7.68-7.66 (m, 1H),7.56-7.50 (m, 1H), 7.44-7.41 (m, 1H), 7.30-7.25 (m, 1H),6.17-6.16 (m, 1H), 5.80-5.78 (m, 1H), 5.66 (s, 1H), 4.27-4.13(m, 3H), 4.05-4.04 (m, 1H), 3.54 (s, 1H), 2.77-2.72 (m, 1H),2.32-2.23 (m, 1H), 1.89 (d, 3H), 1.83-1.74 (m, 1H), 1.51 (s,3H), 1.46 (s, 3H), 1.08-1.06 (m, 6H), 1.04 (s, 3H), 0.96-0.89(m, 1H), 0.75-0.67 (m, 1H).

Reference： [1]Patent: US2015/175622,2015,A1 .Location in patent: Paragraph 0387; 0388; 0395; 0396; 0397

53
[ 1024010-96-5 ]
[ 16263-52-8 ]
[ 1024011-01-5 ]

Yield	Reaction Conditions	Operation in experiment
21%	With pyridine; 1,8-diazabicyclo[5.4.0]undec-7-ene; at 110℃;	Using Procedure G-2 (Table 3) with compound 212 the title compound 223 was obtained (53.6 mg, 21%) as a white solid. LRMS(ESI): (calc.) 365.15 (found) 366.3 (MH)+

Reference： [1]Patent: US2017/749,2017,A1 .Location in patent: Paragraph 0552

54
[ 16263-52-8 ]
[ 400802-65-5 ]

Reference： [1]Patent: US2003/73672,2003,A1

55
(7-chloro-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)(2,6-diazaspiro[3.3]heptan-2-yl)methanone 2,2,2-trifluoroacetate [ No CAS ]
[ 16263-52-8 ]
(6-(benzo[d]isoxazol-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl)(7-chloro-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	With pyridine; at 70 - 90℃;	A mixture of (7-chloro-2,3-dihydro-4H-benzo[b][l,4]oxazin-4-yl)(2,6- diazaspiro[3.3]heptan-2-yl)methanone 2,2,2-trifluoroacetate (60 mg, 0.147 mmol, 1.0 eq.) and <strong>[16263-52-8]3-chlorobenzo[d]isoxazole</strong> (59 mg, 0.2 mmol, 1.36 eq.) in pyridine was heated to 90 C for 3 hours followed by 70 C overnight. The reaction was diluted with water and extracted with DCM (x2). The organic phases were combined, washed with a 10% aq. solution of citric acid, dried (MgS04) and concentrated in vacuo. The residue was purified using preparative HPLC to afford the titled compound. (38 mg, 45% yield). NMR (400 MHz, CDC13) delta 7.51 - 7.45 (m, 2H), 7.42 (d, J=8.6 Hz, 1H), 7.30 - 7.26 (m, 1H), 7.23 - 7.19 (m, IH), 6.89 - 6.86 (m, 2H), 4.37 (s, 4H), 4.30 (dd, J=4.7, 4.7 Hz, 2H), 4.14 (s, 4H), 3.78 (dd, J=4.7, 4.7 Hz, 2H). m z 411 (M+H)+.

Reference： [1]Patent: WO2019/50988,2019,A1 .Location in patent: Page/Page column 238-239

56
[ 119841-74-6 ]
[ 16263-52-8 ]

Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 17,p. 7526 - 7530

57
[ 16263-52-8 ]
C₁₆H₂₀N₂O₃ [ No CAS ]
C₁₆H₂₀N₂O₃ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2020,vol. 142,p. 5117 - 5125

58
[ 123-75-1 ]
[ 16263-52-8 ]
3-(pyrrolidin-1-yl)benzo[d]isoxazole [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2020,vol. 142,p. 5117 - 5125

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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
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. 16263-52-8 ] {[proInfo.proName]}

Quality Control of [ 16263-52-8 ]

Related Doc. of [ 16263-52-8 ]

Product Details of [ 16263-52-8 ]

Calculated chemistry of [ 16263-52-8 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16263-52-8 ]

Application In Synthesis of [ 16263-52-8 ]

[ 16263-52-8 ] Synthesis Path-Upstream 1~3

[ 16263-52-8 ] Synthesis Path-Downstream 1~58

Related Functional Groups of [ 16263-52-8 ]

Chlorides

Related Parent Nucleus of [ 16263-52-8 ]

Benzisoxazoles

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[ 16263-52-8 ]

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[ 16263-52-8 ]