[ CAS No. 134434-31-4 ] {[proInfo.proName]}

Name: 134434-31-4|Isoquinolin-3-ol|95%
Brand: Ambeed
SKU: A620986
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Quality Control of [ 134434-31-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 134434-31-4 ]

Product Details of [ 134434-31-4 ]

CAS No. :	134434-31-4	MDL No. :	MFCD00075524
Formula :	C₉H₇NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYPOFOQUZZUVQL-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	2736554
Synonyms :

Calculated chemistry of [ 134434-31-4 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.77
TPSA :	33.12 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.275 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.571 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.115 mg/ml ; 0.000791 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Safety of [ 134434-31-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 134434-31-4 ]

* 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 [ 134434-31-4 ]

[ 134434-31-4 ] Synthesis Path-Downstream 1~47

1
[ 7651-81-2 ]
[ 358-23-6 ]
[ 185950-63-4 ]

Yield	Reaction Conditions	Operation in experiment
97%	With triethylamine; In dichloromethane; for 0.666667h;	Add trifluoromethanesulfonic anhydride (383 muL, 2.3mmo) dropwise to a suspension of <strong>[7651-81-2]isoquinolin-3-ol</strong> (274 mg, 1.89 mmol) and triethylamine (524 muL, 3.8mmol) in dichloromethane (12 mL). Stir for 40 min, then load onto a silica column and elute with dichloromethane to give trifluoro-methanesulfonic acid isoquinolin-3-yl ester as a white solid (505 mg, 97%).
94%	With pyridine; at 0 - 20℃;	Example 9; 3-Trifluoromethylsulfonate-isoquinoline; Triflic anhydride (2.03 g) was added dropwise to a stirred solution of <strong>[7651-81-2]3-hydroxy-isoquinoline</strong> (950 mg) in pyridine (7.0 mL) at 0 C. After 10 minutes the icebath was removed and the reaction was stirred at room temperature for 16 hours. The solution was then diluted with water and extracted with CHCl3, the organic extracts were washed with brine and dried over Na2SO4. Evaporation of the solvents and purification over SiO2 (EtOAc:Hex, 1:1) yielded 1.70 g (94%) of product. Mp 33.3-33.9 C. 1H NMR (CDCl3): delta (ppm) 9.04 (s, 1H), 8.03 (d, J=8.3 Hz, 1H), 7.90-7.62 (m, 3H) 7.55 (s, 1H).
51%	With triethylamine; In dichloromethane; at 20℃; for 1h;	To a mixture of 3-hydroxyisoquinoline (300 mg, 2.07 mmol) in dichloromethane (18 ml) was added triethylamine (580 mul, 4.14 mmol), followed by addition of triflic anhydride (424 mul, 2.52 mmol) by syringe. The resulting mixture was stirred at room temperature for 1 hour, and then was diluted with dichloromethane, washed with H2O, and then with brine. The organic layer was dried over Na2SO4 and concentrated under reduced pressure. The crude compound was purified on silica gel eluting with dichloromethane to give the title compound as a solid (280 mg, 51%). 1H NMR (CDCl3) delta 8.99 (s, IH), 7.98 (d, IH), 7.82 (d, IH), 7.76 (t, IH), 7.60 (t, IH), 7.50 (s, IH).

Reference： [1]Patent: WO2006/44454,2006,A1 .Location in patent: Page/Page column 57
[2]Chemistry - A European Journal,2010,vol. 16,p. 14131 - 14141
[3]Patent: US2010/16293,2010,A1 .Location in patent: Page/Page column 11
[4]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2831 - 2836
[5]Polyhedron,2020,vol. 177
[6]Patent: WO2010/127307,2010,A1 .Location in patent: Page/Page column 64

2
[ 7651-81-2 ]
[ 463-49-0 ]
3-isopropenyloxy-isoquinoline [ No CAS ]
3-(3-methyl-2-methylene-but-3-enyloxy)isoquinoline [ No CAS ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7965 - 7978

3
[ 7651-81-2 ]
[ 463-49-0 ]
3-(3-methyl-2-methylene-but-3-enyloxy)isoquinoline [ No CAS ]

Reference： [1]Tetrahedron,2001,vol. 57,p. 7965 - 7978

4
[ 7651-81-2 ]
[ 71-43-2 ]
[ 17507-05-0 ]
cis-5,6,7,8-tetrahydro-6,8-diphenyl-3(2H)-isoquinolinone [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 8943 - 8951

5
[ 7651-81-2 ]
[ 71-43-2 ]
trans-5,6,7,8-tetrahydro-6,8-diphenyl-3(2H)-isoquinolinone [ No CAS ]
cis-5,6,7,8-tetrahydro-6,8-diphenyl-3(2H)-isoquinolinone [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 8943 - 8951

6
[ 7651-81-2 ]
[ 24331-94-0 ]

Reference： [1]European Journal of Organic Chemistry,2018,vol. 2018,p. 6486 - 6493
[2]Journal of Organic Chemistry,2002,vol. 67,p. 8943 - 8951

7
[ 7651-81-2 ]
[ 102879-33-4 ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 8943 - 8951

8
[ 17507-05-0 ]
[ 7651-81-2 ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 8943 - 8951

9
[ 7651-81-2 ]
methanesulfonic acid 2-(7-amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)-octahydro-pyrido[1,2-a]pyrazin-7-ylmethyl ester [ No CAS ]
(7RS,9aSR)-2-furan-2-yl-5-[7-(quinolin-3-yloxymethyl)octahydropyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6218 - 6229

10
[ 7651-81-2 ]
methanesulfonic acid 2-(7-amino-2-furan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)-octahydro-pyrido[1,2-a]pyrazin-7-ylmethyl ester [ No CAS ]
(7RS,9aRS)-2-furan-2-yl-5-[7-(isoquinolin-3-yloxymethyl)octahydropyrido[1,2-a]pyrazin-2-yl][1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6218 - 6229

11
[ 7651-81-2 ]
[ 669769-53-3 ]

Reference： [1]Medicinal Chemistry Research,2003,vol. 12,p. 1 - 12

12
[ 7651-81-2 ]
[ 101469-92-5 ]
[ 946822-42-0 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 182 - 185

13
[ 659729-09-6 ]
[ 7651-81-2 ]
3-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)isoquinoline [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 3515 - 3527

14
[ 7651-81-2 ]
[ 927691-39-2 ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 182 - 185

15
[ 7651-81-2 ]
(R)-4-[3-(isoquinolin-3-yloxy)pyrrolidin-1-yl]-6,7-dimethoxyquinazoline [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 182 - 185

16
[ 7651-81-2 ]
8,9-methylenedioxy-5,6,11-triazachrysene [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2003,vol. 12,p. 1 - 12

17
[ 7651-81-2 ]
[ 669769-56-6 ]

Reference： [1]Medicinal Chemistry Research,2003,vol. 12,p. 1 - 12

18
[ 7651-81-2 ]
[ 40865-29-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2831 - 2836

19
[ 7651-81-2 ]
[ 185950-71-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2831 - 2836

20
[ 7651-81-2 ]
5-Methyl-5H-indazolo[2,3-b]isoquinolin-6-ylium; hydrogen sulfate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2831 - 2836

21
[ 7651-81-2 ]
2-Chloro-5-methyl-5H-indazolo[2,3-b]isoquinolin-6-ylium; hydrogen sulfate [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2831 - 2836

22
[ 7651-81-2 ]
[ 74-88-4 ]
[ 16535-84-5 ]

Yield	Reaction Conditions	Operation in experiment
15%	With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 12h;	A mixture of <strong>[7651-81-2]3-hydroxy-isoquinoline</strong> (725 mg, 5.0 mmol), cesium carbonate (4.89 g, 15.0 mmol), MeI (781 mg, 5.5 mmol) in DMF (50 mL) was stirred at the ambient temperature for 12 h. The mixture was diluted with EtOAc (200 mL), filtered, washed with water (200 mL, X2) and 1M NaOH (aq), brine respectively. The organic layer was dried overMgS04, filtered, evaporated. The residue was purified by prep-HPLC to yield 120 mg (15%) of the desired product as a white solid. 'H NMR(CDCI3)5 4.03 (s, 3H), 6.99 (s, 1H), 7.36 (t, J=8. 0 Hz, 1H), 7.56 (t, J=8. 2 Hz, 1H), 7.68 (d, J=8. 5 Hz, 1H), 7.87 (J=8. 5 Hz, 1H) ; LC-MS (retention time: 0.54 min, method B), MSm/z 160 (M++H).

Reference： [1]Patent: WO2003/99274,2003,A1 .Location in patent: Page 133-134

23
[ 7651-81-2 ]
[ 119771-23-2 ]
[ 554418-91-6 ]

Yield	Reaction Conditions	Operation in experiment
		The mixture of 98 mg of (2S)-2-[(t-butoxycarbonyl) amino]-3-[4-(dihydroxyboranyl) phenyl] propionic acid, 46 mg of 3-hydroxyisoquinoline, 43 mg of copper acetate (II), 175mul of triethylamine and 10 ml of dichloromethane was stirred for two days and diluted with ethanol. After Celite filtration, the filtering solvent was concentrated and the obtained residue was diluted with ethyl acetate. After extraction by an aqueous solution of 1N sodium hydroxide, the water phase was acidified by hydrochloric acid. The organic phase was extracted with ethyl acetate. The residue was washed with a saturated aqueous solution of sodium chloride and dried over magnesium sulfate to remove the solvent. The obtained residue was split by HPLC to obtain the objective compound. H-NMR (CDCl3) delta 1. 45 (9H, s), 3. 20 (2H, m), 4.60 (1H, m), 5. 30 (1H, m), 7.00-7.60 (9H, m), 8.35 (1H s). MS (ESI, m/z) 409 (MH+)

Reference： [1]Patent: EP1454898,2004,A1 .Location in patent: Page 38

24
[ 7651-81-2 ]
[ 97-63-2 ]
C₁₅H₁₇NO₃ [ No CAS ]
C₁₅H₁₇NO₃ [ No CAS ]
C₁₅H₁₇NO₃ [ No CAS ]
C₁₅H₁₇NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 170℃; for 16h;	Preparation 11; A mixture of 3-hydroxyisoquinoline (500 mg, 3.44 mmol) and ethyl methacrylate (1.29 mL, 10.3 mmol) in toluene (10 mL) in a sealed reaction vessel was heated at 170 C for 16 h. The reaction mixture was concentrated and the product purified by preparative HPLC. A fraction containing isomers A and B in a 3: 1 ratio (A: B), was obtained as an oil (284 mg, 32% yield). MS (E+) m/z : 260 (MH+) ; Liquid Chromatograph ("LC") retention time ("Rt"): 2.41 min (broad). A second fraction containing isomers C and D in a 5: 1 ratio (C: D) was also obtained as a solid (502 mg, 56%). MS (E+) nzlz : 260 (MH+) ; LC retention time: 2.70 min (broad).
	In toluene; at 170℃; for 16h;	In a sealed reaction vessel, a stirred mixture of 3-hydroxyisoquinoline (500 mg, 3.44 mmol) and ethyl methacrylate (1.29 mL, 10.3 mmol) in toluene (10 mL) was heated to 170 C. where it stirred for 16 h. After this time, the reaction mixture was concentrated to yield crude product. The crude product was purified by preparative HPLC to provide a fraction containing isomers A and B in a 3:1 ratio (A:B) as an oil (284 mg, 32% yield). MS (E+) m/z: 260 (MH+); LC retention time (Method A): 2.41 min (broad). A second fraction containing isomers C and D in a 5:1 ratio (C:D) was obtained as a solid (502 mg, 56%). MS (E+) m/z: 260 (MH+); LC retention time (Method A): 2.70 min (broad).

Reference： [1]Patent: WO2005/73221,2005,A1 .Location in patent: Page/Page column 68-69
[2]Patent: US2005/187242,2005,A1 .Location in patent: Page/Page column 36-37

25
[ 7651-81-2 ]
[ 79-41-4 ]
C₁₃H₁₃NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	In toluene; at 170℃; for 3.5h;	In a sealed reaction vessel, a mixture of <strong>[7651-81-2]3-hydroxy isoquinoline</strong> (10 g, 69 mmol) and methacrylic acid (11.7 mL, 138 mmol) in toluene (150 mL) was heated at 170 C. for 3.5 h. At the conclusion of this period, the volatiles were removed under reduced pressure and the residual oil was triturated with diethyl ether to yield a solid (7 g). The solid was filtered, and the filtrate was concentrated and triturated from diethyl ether to provide a second crop a solid (3 g). The solids were combined, taken up in hot ethanol, and filtered. The filtrate was concentrated to yield a reddish-yellow solid. The reddish-yellow solid was suspended in a solution of 10% ethyl acetate in diethyl ether, and filtered to provide the title compound as a pale yellow solid (6.45 g, 40% yield). MS (E+) m/z: 232 (MH+). 1H NMR (CD3OD) delta 7.38-7.27 (m, 4 H), 4.81 (s, 1 H), 3.71 (dd, 1 H), 2.96 (dd, 1 H), 1.32 (dd, 1 H), 0.94 (s, 3 H).

Reference： [1]Patent: US2005/187242,2005,A1 .Location in patent: Page/Page column 36

26
[ 7651-81-2 ]
3-methyl-1-[methyl(phenyl)amino]carbonyl}-1H-imidazol-3-ium iodide [ No CAS ]
[ 548766-47-8 ]

Yield	Reaction Conditions	Operation in experiment
99%	With triethylamine; In acetonitrile;	Example 249 Methyl-phenyl-carbamic Acid isoquinolin-3-yl Ester A solution of 3-hydroxyisoquinoline (0.44 g, 3.00 mmol), 1-methyl-3-(methyl-phenyl-carbamoyl)-3H-imidazol-1-ium iodide (1.03 g, 3.00 mmol) and triethylamine (0.42 ml, 3.00 mmol) in acetonitrile (15 ml) was stirred at room temperature for 18 hours. The solvent was evaporated in vacuo and the residue was purified by flash column chromatography (SiO2, ethyl acetate:heptane (50:50)) yielding the title compound (0.82 g, 99% yield) as a white solid. 1H NMR (300 MHz, CDCl3): delta 3.49 (br.s, 3H), 7.24 (m, 1H), 7.33-7.47 (m, 5H), 7.51 (t, 1H), 7.63 (t, 1H), 7.77 (d, 1H), 7.94 (d, 1H), 9.06 (s, 1H); HPLC-MS (Method A): m/z=279 (M+H); Rt=3.68 min.

Reference： [1]Patent: US2003/166644,2003,A1

27
[ 7651-81-2 ]
1-benzo[b]thiophen-4-yl-4-(3-chloropropyl)piperazine [ No CAS ]
3-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]isoquinoline hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
37%		<strong>[7651-81-2]3-Hydroxyisoquinoline</strong> (170 mg, 1.17 mmol) , 1- benzo [b] thiophen-4-yl-4- (3-chloropropyl) piperazine (290 mg, 1.0 mmol), and potassium carbonate (200 mg, 1.45 mmol) were added to dimethylformamide (8 ml), followed by stirring at 800C for 7 hours. The reaction mixture was cooled to room temperature, then water was added thereto and the reaction mixture was extracted with ethyl acetate. The organic phase was washed with water, dried over magnesium sulfate, and concentrated under reduced pressure after filtration. The residue was purified by basic silica gel column chromatography (n-hexane : ethyl acetate = 9:1), and concentrated under reduced pressure. The resulting residue was EPO <DP n="114"/>dissolved in ethanol (2 ml) , and IN-HCl - ethanol solution (0.5 ml) was added thereto. Insoluble matters produced were filtered out and dried to obtain 3- [3- (4- benzo [b] thiophen-4-yl-piperazin-l- yl) propoxy] isoquinoline hydrochloride (160 mg, yield: 37%) as white powder. Melting point: 227-2290C

Reference： [1]Patent: WO2006/112464,2006,A1 .Location in patent: Page/Page column 111-112

28
[ 7651-81-2 ]
[ 581813-27-6 ]

Yield	Reaction Conditions	Operation in experiment
	With NaNO3; In sulfuric acid;	EXAMPLE 300A 5-nitro-<strong>[7651-81-2]3-isoquinolinol</strong> <strong>[7651-81-2]3-Hydroxyisoquinoline</strong> (1.09 g, 7.53 mmol) in concentrated H2SO4 (20 mL) at 0 C. was treated with NaNO3 (0.71 g, 8.34 mmol) in concentrated H2SO4 (5 mL) dropwise over 15 minutes. After stirring for 90 minutes, the mixture was allowed to warm to room temperature, stir for 2 hours, poured over an ice-NH4Cl mixture, and the pH was adjusted to 7-8 with 50% NaOH solution. The mixture was filtered and the filter cake dried to provide the title compound. Structure analysis determined a 2:1 mixture of the 5-nitro and 7-nitro isomers which were not separated. MS (ESI+) m/z 191 (M+H)+; MS (ESI-) m/z 189 (M-H)-; 1H NMR (DMSO, 300 MHz) delta 4.60 (s, 1H), 7.48 (t, J 8.0, 1H), 7.57 (s, 1H), 8.42 (d, J 8.0, 1H), 8.57 (d, J 7.7, 1H), 9.19 (s, 1H).
	With NaNO3; In sulfuric acid;	Example 300A 5-nitro-<strong>[7651-81-2]3-isoquinolinol</strong> <strong>[7651-81-2]3-Hydroxyisoquinoline</strong> (1.09 g, 7.53 mmol) in concentrated H2SO4 (20 mL) at 0 C. was treated with NaNO3 (0.71 g, 8.34 mmol) in concentrated H2SO4 (5 mL) dropwise over 15 minutes. After stirring for 90 minutes, the mixture was allowed to warm to room temperature, stir for 2 hours, poured over an ice-NH4Cl mixture, and the pH was adjusted to 7-8 with 50% NaOH solution. The mixture was filtered and the filter cake dried to provide the title compound. Structure analysis determined a 2:1 mixture of the 5-nitro and 7-nitro isomers which were not separated. MS (ESI+) m/z 191 (M+H)+; MS (ESI-) m/z 189 (M-H)-; 1H NMR (DMSO, 300 MHz) delta 4.60 (s, 1H), 7.48 (t, J 8.0, 1H), 7.57 (s, 1H), 8.42 (d, J 8.0, 1H), 8.57 (d, J 7.7, 1H), 9.19 (s, 1H).

Reference： [1]Patent: US6933311,2005,B2
[2]Patent: US2004/157849,2004,A1

29
[ 110-52-1 ]
[ 7651-81-2 ]
[ 1098013-06-9 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 151 - 169

30
[ 7651-81-2 ]
[ 111-24-0 ]
[ 898532-84-8 ]

Yield	Reaction Conditions	Operation in experiment
49%		3-(5-Bromopentyloxy)isoquinoline (22). To a solution of <strong>[7651-81-2]isoquinolin-3-ol</strong> 21 (200.0 mg, 1.37 mmol) in dry DMF (5.0 mL) 1,5-dibromopentane (204.0 muL, 1.50 mmol) was added and the mixture was stirred at room temperature for 10 min. Then caesium carbonate (538.0 mg, 1.64 mmol) was added and the mixture was heated at 65 C. for 12 h. After cooling at room temperature methyl-tert-butyl-ether (MTBE) (20.0 mL) and water (15.0 mL) were added and the mixture was extracted with MTBE (3×25 mL). The collected organic layers were dried over Na2SO4, filtered and evaporated. The residue was chromatographed (dichloromethane) to afford 197.0 mg of pure 22 as yellow oil (49% yield). 1H NMR (CDCl3) delta 1.64 (m, 2H), 1.89 (m, 4H), 3.43 (t, 2H, J=6.5 Hz), 4.34 (t, 2H, J=6.3 Hz), 6.97 (s, 1H), 7.33 (m, 1H), 7.54 (t, 1H, J=7.2 Hz), 7.66 (d, 1H, J=8.3 Hz), 7.85 (d, 1H, J=8.2 Hz), 8.92 (s, 1H); ES-MS m/z 296 (100) [M+H]+, 146. Anal. (C14H16BrNO) C, H, N.

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 151 - 169
[2]Patent: US2009/238761,2009,A1 .Location in patent: Page/Page column 28-29; 21

31
[ 7651-81-2 ]
[ 1013695-67-4 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N-methyl-acetamide; 2,3-dichloro-5-nitropyridine; water;	Step 3 Preparation of 3-(3-chloro-5-nitro-pyridin-2-yloxy)-isoquinoline Dry dimethylformamide (10 mL) was added to <strong>[7651-81-2]3-hydroxy-isoquinoline</strong> (459 mg, 3.16 mmol) under stirring and cesium carbonate was added (1.03 g, 3.16 mmol) at room temperature (25 C.). After 30 minutes 2,3-dichloro-5-nitro pyridine (610 mg, 3.16 mmol) (as obtained in step 2), was added and the stirring was continued further for 18 hours. The solvent was removed under vacuum and to the resulting mass was added water (20 mL), extracted with ethyl acetate, dried over sodium sulfate and concentrated under vacuum to obtain crude 3-(3-chloro-5-nitro-pyridin-2-yloxy)-isoquinoline that was further purified by column chromatography (silica gel-~200 mesh, gradient 5-30% ethyl acetate in petroleum ether) to obtain the title compound. Yield: 911 mg (96%) 1H NMR (DMSO-d6, 300 MHz): delta 7.68 (t, 1H), 7.82 (m, 2H), 8.01 (d, 1H), 8.21 (d, 1H), 8.94 (s, 2H), 9.20 (s, 1H).

Reference： [1]Patent: US2009/318465,2009,A1

32
[ 7651-81-2 ]
[ 102879-33-4 ]

Yield	Reaction Conditions	Operation in experiment
44%	With platinum(IV) oxide; hydrogen; trifluoroacetic acid; at 65℃; for 16h;	5, 6, 7, 8-tetrahydro<strong>[7651-81-2]isoquinolin-3-ol</strong> (1). To a solution of <strong>[7651-81-2]3-hydroxy-isoquinoline</strong> (10.0 g, 69 mmol) in trifluoroacetic acid (200 mL), Pt02 (2.0 g) was added and heated to 65 C under hydrogen atmosphere for 16h. The reaction mixture was filtered through celite, and the filtrate was concentrated to minimum (30.0 mL) under reduced pressure. The solution was diluted with water and quenched with sodium bicarbonate solution. The aqueous layer was then extracted with 10% methanol/dichloromethane, and the organic layer was dried over anhydrous sodium sulfate and concentrated under vacuum. The crude solid was washed with diethyl ether to obtain compound 1 (4.5 g, 44%) as off white solid. 1H NMR (400 MHz, DMSO-d6) delta 1.61 (m, 4H), 2.43 (m, 2H), 2.54 (m, 2H), 6.02 (s, 1H), 7.06 (s, 1H), 11.15 (s, 1H).

Reference： [1]Patent: WO2014/149164,2014,A1 .Location in patent: Paragraph 00665
[2]Patent: WO2010/83384,2010,A2 .Location in patent: Page/Page column 64

33
[ 3230-65-7 ]
[ 7651-81-2 ]
[ 1304489-02-8 ]

Reference： [1]Synthesis,2011,p. 745 - 748

34
[ 7651-81-2 ]
[ 3382-18-1 ]
[ 1304489-03-9 ]

Reference： [1]Synthesis,2011,p. 745 - 748

35
[ 7651-81-2 ]
[ 6948-30-7 ]
[ 109-77-3 ]
[ 1375352-77-4 ]

Yield	Reaction Conditions	Operation in experiment
70%	1,4-diaza-bicyclo[2.2.2]octane; In ethanol; at 80℃; for 24h;	Example 36:2-Amino-4-(3-bromo-4,5-dimethoxy-phenyl)-4H-l-oxa-10-aza-phenanthrene-3-carbonitrile (36)(36)<strong>[7651-81-2]3-Hydroxyisoquinoline</strong> (638 mg, 4.4 mmol), 5-bromo-3,4-dimethoxy-benzaldehyde (1.077 mg, 4.4 mmol) and malononitrile (295 mg, 4.4 mmol) were taken in 40 ml ethanol at room temperature, charged with DABCO (48.4 mu, 1.46 mmol) and then stirred at 80 C under LC-MS control for 24 h. The reaction mixture was cooled down to room temperature, diluted with water to about 100 ml and the precipitates were collected by filtration, washed well with 50 % aqueous ethanol and dried under vacuum to yield the title compound (1.35 g, 3.08 mmol, 70 %).
70%	With 1,4-diaza-bicyclo[2.2.2]octane; In ethanol; at 20 - 80℃; for 24h;	<strong>[7651-81-2]3-Hydroxyisoquinoline</strong> (638 mg, 4.4 mmol), 5-bromo-3,4-dimethoxy-benzaldehyde (1.077 mg, 4.4 mmol) and malononitrile (295 mg, 4.4 mmol) were taken in 40 ml ethanol at room temperature, charged with DABCO (48.4 mu, 1.46 mmol) and then stirred at 80 C under LC-MS control for 24 h. The reaction mixture was cooled down to room temperature, diluted with water to about 100 ml and the precipitates were collected by filtration, washed well with 50 % aqueous ethanol and dried under vacuum to yield the title compound (1.35 g, 3.08 mmol, 70 %).

Reference： [1]Patent: WO2012/62901,2012,A2 .Location in patent: Page/Page column 55
[2]Patent: WO2012/62905,2012,A2 .Location in patent: Page/Page column 55

36
[ 7651-81-2 ]
[ 1449680-41-4 ]

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 6871 - 6885

37
[ 7651-81-2 ]
[ 22353-40-8 ]
[ 1013695-67-4 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In N,N-dimethyl-formamide; at 20℃;	Isoquinolin-3-ol was reacted with 2,3-dichloro-5-nitro pyridine in dry DMF and CS2CO3as base at room temperature to obtain 3-(3-chloro-5-nitropyridin-2-yloxy)isoquinoline which was further converted to 5-chloro-6-(isoquinolin-3-yloxy)pyridin-3-amine by reaction with stannous chloride dehydrate as reducing agent at room temperature to obtain 5-chloro-6- (isoquinolin-3-yloxy)pyridin-3-amine.

Reference： [1]Patent: WO2013/117963,2013,A1 .Location in patent: Page/Page column 21

38
[ 67-56-1 ]
[ 7651-81-2 ]
[ 16535-84-5 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1976 - 1994

39
tert-butyl 2-(2-(1,3-dioxolan-2-yl)phenyl)acetate [ No CAS ]
[ 7651-81-2 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 1065 - 1090

40
[ 7651-81-2 ]
monofluoromethyl-phenyl bis(carbomethoxy) methylide [ No CAS ]
3-(fluoromethoxy)isoquinoline [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 9930 - 9934
Angew. Chem.,2017,vol. 129,p. 10062 - 10066,5

41
[ 7651-81-2 ]
[ 882-33-7 ]
4-(phenylthio)isoquinolin-3-ol [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2017,vol. 2017,p. 4740 - 4748

42
[ 34784-02-6 ]
[ 7651-81-2 ]

Yield	Reaction Conditions	Operation in experiment
	With copper(ll) sulfate pentahydrate; copper; sodium hydroxide; In water; at 210℃; for 12h;Autoclave;	General procedure: The hydrolysis reaction was as follows: The mixture ofbromoisoquinoline (11.2 g, 50.5 mmol), hydrated CuSO4 (5 g,20.l mmol), copper bronze (4.1 g, 64.1 mmol), and NaOH (31.3g, 757.5 mmol) in water (17 mL) was heated in an autoclaveat 210C for 12 h. After cooling to room temperature, themixure was filtered and the solid cake was washed with water,the combined filtrate was adjusted to pH 6 with hydrochloricacid to precipitate the solid (i4-i8)2Cu.5H2O. The Na2S.9H2O (5 g, 24.5 mmol) was add to a solutionof (i4-i8)2Cu.5H2O (21.75 g 49 mmol) in 200 mL EtOH, andstirred at 40C for 20 h and then filtered. Removal of excess ofsolvent afforded solid, the solid to water (500 mL), and adjustedto pH 6 with hydrochloric acid to give i4-i8 as off-white solid.

Reference： [1]Indian Journal of Heterocyclic Chemistry,2017,vol. 27,p. 65 - 70

43
[ 7651-81-2 ]
[4-methyl-2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.1]heptan-3-yl]methanol [ No CAS ]
3-[(3R,4R)-4-methyl-2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.1]heptan-3-yl]methoxy}isoquinoline [ No CAS ]
3-[(3R,4S)-4-methyl-2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.1]heptan-3-yl]methoxy}isoquinoline [ No CAS ]
3-[(3S,4S)-4-methyl-2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.1]heptan-3-yl]methoxy}isoquinoline [ No CAS ]
3-[(3S,4R)-4-methyl-2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-2-azabicyclo[3.1.1]heptan-3-yl]methoxy}isoquinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: The desired alcohol intermediate (p83-86 as reported in the table, 1 eq) was dissolved in THF (-40 vol). PP (1.5 eq) was added, followed by the desired phenol (commercially available, 1.5 eq). The mixture was stirred at RT for 15', then cooled to 0 C. DIAD (1.5 eq) was added dropwise and, after 10', the ice bath was removed and the mixture was allowed to reach RT and stirred for at that temperature for 1.5-2.5 hrs. The mixture was concentrated and the crude obtained was purified by FC on silica gel and/or NH column (eluting mixture Cy/AcOEt) and/or C18 cartridge (eluent from water + 0.1 % formic acid / MeCN + 0.1 % formic acid) to afford the title compound.

Reference： [1]Patent: WO2019/43407,2019,A1 .Location in patent: Page/Page column 174; 185-187

44
[ 7651-81-2 ]
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate [ No CAS ]
tert-butyl 3-[(isoquinolin-3-yloxy)methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72 mg		tert-butyl 3-(hydroxymethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate (p14, 100 mg, 0.44 mmol) was dissolved in THF (7 mL). PP (174 mg, 0.66 mmol) was added, followed by 3-hydroxyisoquinoline (96 mg, 0.66 mmol). The mixture was stirred at RT for 15', then cooled to 0 C. Di-tert-butyl azodicarboxylate (152 mg, 0.66 mmol) was added portionwise and, after 10', the ice bath was removed, allowing the mixture to stir at RT for 1 .5h. The mixture was concentrated under vacuum to obtain a crude that was combined with crude from a similar preparation. Combined crude material was purified by FC on silica gel (eluent from Cy to EtOAc 20%) to afford tert-butyl 3-[(isoquinolin-3- yloxy)methyl]-2-azabicyclo[3.1.1 ]heptane-2-carboxylate (p16, 72 mg, 30% recovery on combined batches) as colourless oil. MS (mlz): 355.3 [MH]+.

Reference： [1]Patent: WO2019/43407,2019,A1 .Location in patent: Page/Page column 67-68

45
[ 7651-81-2 ]
[ 37595-74-7 ]
[ 185950-63-4 ]

Yield	Reaction Conditions	Operation in experiment
55%	With triethylamine	1.A.1 Step 1 Step 1 To a solution of isoquinolin-3-ol (300 mg, 2.067 mmol) and 1,1,1-trifluoro-N-phenyl-N-((trifluoromethyl)sulfonyl)methanesulfonamide (923 mg, 2.58 mmol) in DCM (20 mL) was added TEA (0.864 mL, 6.20 mmol). The mixture was stirred at room temperature for 2 hrs, diluted with water (25 mL) and extracted with DCM (30 mL*2). The DCM solution was combined, washed with brine, dried, and concentrated. The crude material was purified by preparative TLC (eluted with petroleum ether / ethyl acetate=50/1) to afford isoquinolin-3-yl trifluoromethanesulfonate (350 mg, 1.136 mmol, 55.0% yield) as a colorless liquid. LCMS Method A: tR=1.77 min, 100%; MS: m/z 277.8 (M+H)+
55%	With triethylamine In dichloromethane at 20℃; for 2h;

Reference： [1]Current Patent Assignee: ROIVANT SCIENCES GMBH; GLAXOSMITHKLINE PLC - US2022/17468, 2022, A1
[2]Current Patent Assignee: ROIVANT SCIENCES GMBH; GLAXOSMITHKLINE PLC - US2022/17468, 2022, A1 Location in patent: Paragraph 0443-0444; 0450-0451

46
[ 7651-81-2 ]
[ 96042-30-7 ]
[ 298-06-6 ]
[ 185950-63-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine	1.B Isoquinolin-3-yl trifluoromethanesulfonate Stage 0 Isoquinolin-3-yl trifluoromethanesulfonate DCM (6 vol) was charged into the reactor followed by addition of isoquinolin-3-ol (1.0 eq), Et3N (1.45eq) and N-benzyl-bis-trifluoromethanesulphonimide (1.1 eq.). The reaction mixture was stirred at 20-35° C. for 2-3 h. After completion, water (10 vol) was charged into the reaction mixture and stirred for 15 min. The organic and aqueous layers were separated. The organic layer was washed with water (10 vol). The organic and aqueous layers were separated, and the organic layer was dried over Na2SO4. The organic layer was then filtered to remove the Na2SO4 and concentrated under reduced pressure at 35-40° C. to afford the crude as a black liquid. The crude was charged into the reactor. Ethyl acetate (6.0 vol), followed by charcoal (0.1 w/w) were added. The contents were heated to 55-60° C. for 30 min, and then cooled to 20-35° C. The contents were filtered through Celite and washed with ethyl acetate (5 vol). The combined organic layer was concentrated under reduced pressure at 40-45° C. to afford a dark brown liquid. The dark brown liquid was charged into the reactor followed by the addition of heptane (20 vol), and the contents were heated to 60-65° C. for 1 h. The contents were filtered at 60-65° C. through a layer of celite (lot-2), and washed with heptane (5 vol). The combined heptane layers were concentrated under reduced pressure at 40-45° C. to afford the desired product Compound 6 as a light yellow liquid which becomes solid at 2-8° C.

Reference： [1]Current Patent Assignee: ROIVANT SCIENCES GMBH; GLAXOSMITHKLINE PLC - US2022/17468, 2022, A1

47
[ 134434-31-4 ]
[ 54621-28-2 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
37%	Stage #1: 7-acetyl-1-(3,4,5,6-tetraacetate)geniposidic acid With benzotriazol-1-ol; N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 2h; Stage #2: 3-Hydroxyisoquinoline With N,N-dimethyl-4-aminopyridine In N,N-dimethyl-formamide at 20℃;	5 Example 5 Synthesis of pentaacetylgeniposide-3''-quinoline ester (5c) The structural formula of pentaacetylgeniposide-3''-quinoline ester is: Geniposide derivative 2a (200.0 mg, 0.34 mmol) DMF (3 mL), EDCI (78.0 mg, 0.41 mmol) in a stirred solution, HOBT (55.0 mg, 0.41 mmol) and DIPEA (0.2 mL, 1.02 mmol) were added ), stirred at room temperature for 2 h, then added 3-hydroxyisoquinoline (53.0 mg, 0.37 mmol) and DMAP (63.0 mg, 0.51 mmol), and continued stirring at room temperature overnight. After the reaction was over, the solution used was added to ice water (30 mL) and extracted with dichloromethane (20 mL × 3). The combined organic solvent was washed with 1 M water diluted hydrochloric acid (20 mL × 3) and saturated brine (20 mL × 3). The organic phase was dried over anhydrous Na2SO4 overnight, distilled under reduced pressure, and purified by column chromatography (eluent v/v: petroleum ether/ethyl acetate=8/1-1/1) to obtain pale yellow powder 90.1 mg

Reference： [1]Current Patent Assignee: SHANDONG ACADEMY OF AGRICULTURAL SCIENCE - CN114736253, 2022, A Location in patent: Paragraph 0015; 0033

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H200	Unstable explosive
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