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[ CAS No. 7651-82-3 ] {[proInfo.proName]}

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Chemical Structure| 7651-82-3
Chemical Structure| 7651-82-3
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Quality Control of [ 7651-82-3 ]

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Product Details of [ 7651-82-3 ]

CAS No. :7651-82-3 MDL No. :MFCD04114860
Formula : C9H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPVPDRHTRGTSIH-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :135483582
Synonyms :

Calculated chemistry of [ 7651-82-3 ]      Expand+

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 ?2

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.362 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 0.899 mg/ml ; 0.00619 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 : 1.0

Safety of [ 7651-82-3 ]

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

Application In Synthesis of [ 7651-82-3 ]

* 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 [ 7651-82-3 ]

[ 7651-82-3 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 7651-82-3 ]
  • [ 23687-26-5 ]
  • 2
  • [ 52986-70-6 ]
  • [ 7651-82-3 ]
YieldReaction ConditionsOperation in experiment
82% With aqueous HBr; In water; (c) 6-Methoxyisoquinoline (16 g, 0.1M) and 48% aqueous HBr (600 ml) were refluxed together for 6 hours and the mixture was then evaporated to dryness in vacuo. The residue was dissolved in H2 O and basified with solid Na2 CO3. The resulting precipitated solid was filtered off and recrystallized from isopropanol to give 6-hydroxyisoquinoline (12 g, 82%), m.p. 218-20 C. (lit.* 220 C.).
27% With pyridine hydrochloride; at 160℃; Heat a mixture of 6-methoxy-isoquinoline (2.1 g, 13.2 mmol) and pyridine hydrochloride (30 g) in a heavy walled screw cap sealed tube at 160C overnight. Cool to room temperature, add water and concentrated ammonium hydroxide to bring the pH of the mixture to 10-11, extract with ethyl acetate (4 times), wash the combined organic extracts with water (4 times), and concentrate under reduced pressure. Purification by medium pressure liquid chromatography eluting with 0-3% of 2N NH3/MeOH in dichloromethane afford the title compound (520 mg, 27%) : No.H (DMSO-d6,400 MHz) : 7.09 (s, 1H), 7.19 (dd, 1H, J = 9, 2H2), 7.56 (d, 1H, J = 6 Hz), 7.94 (d, 1H, J = 9 HZ), 8.29 (d, 1H, J = 6 Hz), 9.05 (s, 1H), 10.36 (s, 1H)
27% b) ISOQUINOLIN-6-OL Heat a mixture of 6-methoxy-isoquinoline (2.1 g, 13.2 mmol) and pyridine hydrochloride (30 g) in a heavy walled screw cap sealed tube at 160C overnight. Cool to room temperature, add water and concentrated ammonium hydroxide to bring the pH of the mixture to 10-11, extract with ethyl acetate (4 times), wash the combined organic extracts with water (4 times), and concentrate under reduced pressure. Purification by medium pressure liquid chromatography eluting with 0-3% of 2N NH3/MeOH in dichloromethane afford the title compound (520 mg, 27%) : 8H (DMSO-d6,400 MHz): 7.09 (s, 1H), 7.19 (dd, 1H, J=9,2 Hz), 7.56 (d, 1H, J = 6 Hz), 7.94 (d, 1H, J = 9 HZ), 8.29 (d, 1H, J = 6 Hz), 9.05 (s, 1H), 10.36 (s, 1H).
With pyridine hydrochloride; ammonium hydroxide; In water; at 20 - 160℃;pH 10 - 11; Isoquinolin-6-ol Heat a mixture of 6-methoxy-isoquinoline (2.1 g, 13.2 mmol) and pyridine hydrochloride (30 g) in a heavy walled screw cap sealed tube at 160C overnight. Cool to room temperature, add water and concentrated ammonium hydroxide to bring the pH of the mixture to 10-11, extract with ethyl acetate (4 times), wash the combined organic extracts with water (4 times), and concentrate under reduced pressure. Purification by medium pressure liquid chromatography eluting with 0-3% of 2N NH3/MeOH in dichloromethane afford the title compound (520 mg, 27%): 8H (DMSO-d6,400 MHz) : 7.09 (s, 1H), 7.19 (dd, 1H, J = 9, 2 HZ), 7.56 (d, 1H, J = 6 HZ), 7.94 (d, 1H, J = 9 Hz), 8.29 (d, 1H, J = 6 Hz), 9.05 (s, 1H), 10.36 (s, 1H).

  • 3
  • [ 110-91-8 ]
  • [ 7651-82-3 ]
  • [ 63485-77-8 ]
  • 4
  • [ 7651-82-3 ]
  • 3-phenylcinnamaldehyde [ No CAS ]
  • [ 160452-18-6 ]
  • 6
  • [ 7651-82-3 ]
  • [ 37595-74-7 ]
  • [ 149353-93-5 ]
  • 7
  • 4-fluoro-6-(4-(trifluoromethyl)phenyl)pyrimidine [ No CAS ]
  • [ 7651-82-3 ]
  • 6-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)isoquinoline [ No CAS ]
  • 8
  • [ 7651-82-3 ]
  • 1-isopropoxycarbonylmethyl-6-trifluoromethanesulfonyloxy-1H-isoquinoline-2-carboxylic acid 2,2,2-trichloro-ethyl ester [ No CAS ]
  • 9
  • [ 7651-82-3 ]
  • 1-isopropoxycarbonylmethyl-6-trifluoromethanesulfonyloxy-1H-isoquinoline-2-carboxylic acid 2,2,2-trichloro-ethyl ester [ No CAS ]
  • 10
  • [ 7651-82-3 ]
  • 1-isopropoxycarbonylmethyl-6-trifluoromethanesulfonyloxy-1H-isoquinoline-2-carboxylic acid 2,2,2-trichloro-ethyl ester [ No CAS ]
  • 11
  • [ 7651-82-3 ]
  • [ 206122-78-3 ]
  • [ 1972-28-7 ]
  • 6-[2-[(3,5-di-tert-butyl-4-hydroxyphenyl)-4-oxazolyl ]ethoxy]isoquinoline hydrochloride monohydrate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; triphenylphosphine; In tetrahydrofuran; chloroform; di-isopropyl ether; toluene; EXAMPLE 34 6-[2-[(3,5-di-tert-butyl-4-hydroxyphenyl)-4-oxazolyl ]ethoxy]isoquinoline hydrochloride monohydrate Title compound was prepared from compound of Example 1C (19.1 mmole, 6.07 g), triphenylphosphine (21.1 mmole, 5.52 g) and <strong>[7651-82-3]6-hydroxyisoquinoline</strong> (21.lmmole, 3.07 g) in tetrahydrofuran (43 ml) at -10° C. (ice/acetone bath) was added diethylazodicarboxylate (21.1 mmole, 3.67 g) over an eleven minute period. After the addition was complete, the reaction was stirred at room temperature. At approximately 3.8 hours the reaction was concentrated in vacuo to an oil. The oil was taken up into chloroform then chromatographed. Material was eluted with 70-85percent ethyl acetate/hexane gradient over a thirty minute period. Fractions containing desired product were combined, reduced in volume and chromatographed. Material was eluted with 0-15percent methanol/toluene gradient over a thirty minute period. Fractions containing desired product were combined and concentrated in vacuo to a solid. The solid was treated with chloroform (100 ml), hydrogen chloride gas was passed through the solution which was then concentrated in vacuo to a yellow foam. The foam was triturated in diisopropyl ether (100 ml) then filtered. Insolubles were treated with toluene (100 ml), heated until boiling, filtered hot, and washed with toluene (50 ml). These insolubles were crystallized from methylene chloride. Crystals were treated with chloroform (60 ml), and then with hydrogen chloride gas and concentrated in vacuo to a foam. Material was triturated in toluene (100 ml) and filtered and the insolubles were collected by filtration to afford 1.38 g of product. Mass Spectrum (ion spray):m/z 444 (M-HCl). 1H NMR (DMSOd6): delta9.71 (s, 1 H), 8.56 (d, 1 H), 8.44 (d, 1 H), 8.28 (d, 1 H), 7.99 (s, 1 H), 7.84 (d, 1 H), 7.73 (s, 2 H), 7.64 (dd, 1 H), 7.56 (bs, 1 H), 4.56 (t, 2 H), 3.13 (t, 2 H), 1.41 (s, 18 H).
With hydrogenchloride; triphenylphosphine; In tetrahydrofuran; chloroform; di-isopropyl ether; toluene; Example 34 6-[2-[(3,5-di-tert-butyl-4-hydroxyphenyl)-4-oxazolyl]ethoxy]isoquinoline hydrochloride monohydrate Title compound was prepared from compound of Example 1C (19.1 mmole, 6.07 g), triphenylphosphine (21.1 mmole, 5.52 g) and <strong>[7651-82-3]6-hydroxyisoquinoline</strong> (21.1 mmole, 3.07 g) in tetrahydrofuran (43 ml) at -10° C. (ice/acetone bath) was added diethylazodicarboxylate (21.1 mmole, 3.67 g) over an eleven minute period. After the addition was complete, the reaction was stirred at room temperature. At approximately 3.8 hours the reaction was concentrated in vacuo to an oil. The oil was taken up into chloroform then chromatographed. Material was eluted with 70-85percent ethyl acetate/hexane gradient over a thirty minute period. Fractions containing desired product were combined, reduced in volume and chromatographed. Material was eluted with 0-15percent methanol/toluene gradient over a thirty minute period. Fractions containing desired product were combined and concentrated in vacuo to a solid. The solid was treated with chloroform (100 ml), hydrogen chloride gas was passed through the solution which was then concentrated in vacuo to a yellow foam. The foam was triturated in diisopropyl ether (100 ml) then filtered. Insolubles were treated with toluene (100 ml), heated until boiling, filtered hot, and washed with toluene (50 ml). These insolubles were crystallized from methylene chloride. Crystals were treated with chloroform (60 ml), and then with hydrogen chloride gas and concentrated in vacuo to a foam. Material was triturated in toluene (100 ml) and filtered and the insolubles were collected by filtration to afford 1.38 g of product. Mass Spectrum (ion spray): m/z 444 (M-HCl). 1 H NMR (DMSOd6): delta9.71 (s, 1H), 8.56 (d, 1H), 8.44 (d, 1H), 8.28 (d, 1H), 7.99 (s, 1H), 7.84 (d, 1H), 7.73 (s, 2H), 7.64 (dd, 1H), 7.56 (bs, 1H), 4.56 (t, 2H), 3.13 (t, 2H), 1.41 (s, 18H). Elemental analysis for C28 H33 ClN2 O3.1.0 H2 O: Calculated: C, 67.38; H, 7.07; N, 5.61. Found: C, 67.60; H, 6.87; N, 5.35.
  • 12
  • [ 7651-82-3 ]
  • 6-Trifluoroethylsulphonyloxy-isoquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
In pyridine; tert-butyl methyl ether; ethyl acetate; Example XII 6-Trifluoroethylsulphonyloxy-isoquinoline 10 g of <strong>[7651-82-3]6-hydroxyisoquinoline</strong> are dissolved in 150 ml of dry pyridine at 50° C. and cooled to -20° C. Then 11.6 ml of trifluoromethanesulphonic acid anhydride are added dropwise within 15 minutes with vigorous stirring. The mixture is stirred for a further 30 minutes at -20° C. and then for 16 hours at 0° C. The reaction mixture is evaporated down and the residue is evaporated several times with toluene. The residue is taken up in 250 ml of tert.butyl-methylether and extracted five times with 20 ml of water. The organic phase is separated off, dried and evaporated down and the residue is purified by chromatography over a silica gel column using ethyl acetate. Yield: 15.9 g (84percent of theory), Rf value: 0.76 (silica gel; ethyl acetate/cyclohexane=9:1) Calculated: C 43.33; H 2.18; N 5.05; S 11.56; Found: 43.29; 2.35; 5.15; 11.62.
  • 13
  • [ 7651-82-3 ]
  • [ 1336-21-6 ]
  • [ 23687-26-5 ]
YieldReaction ConditionsOperation in experiment
67% In water; (d) <strong>[7651-82-3]6-Hydroxyisoquinoline</strong> (12 g, 0.083M) was suspended in 180 ml H2 O and SO2 gas was passed through until 12 g had been absorbed. 0.880 NH4 OH (240 ml) was then added and the mixture was heated in a Berghof pressure vessel for 15 hours at 150° C. (pressure approximately 730 kilopascals). After cooling the product which crystallized out was filtered off and recrystallized from benzene/60-80 pet. ether to give 6-aminoisoquinoline (7.98 g, 67percent), m.p. 217°-8° C. (lit.* 217°-8° C.).
  • 14
  • [ 7651-82-3 ]
  • 6-methoxy-2-methylisoquinolin-2-ium iodide [ No CAS ]
  • [ 74-88-4 ]
  • [ 52986-97-7 ]
YieldReaction ConditionsOperation in experiment
In methanol; hydrogen bromide; acetone; EXAMPLE 8 6-Hydroxy-2-methylisoquinolinium bromide Method (a) 6-Methoxy-2-methylisoquinolinium iodide (7.3 g., Example 1) in 48percent hydrobromic acid (70 ml) was heated under reflux for 24 hours. The solvent was removed in vacuo to give a solid that we recrystallized from ethanol/ethyl acetate and had m.p. 216°-219°. Method (b) Methyl iodide (4 ml) and <strong>[7651-82-3]6-hydroxyisoquinoline</strong> (1 g.) in acetone (50 ml) and methanol (20 ml) were heated under reflux for 2 hours. The solution was cooled and diluted with ether to give the quaternary iodide as colourless crystals, m.p. 202°-204°. The iodide was converted into the bromide, m.p. 216°-219°, by heating under reflux with 48percent hydrobromic acid for 24 hours, evaporating the mixture and crystallising the residue from a mixture of ethanol and ethyl acetate.
  • 15
  • [ 7651-82-3 ]
  • [ 109384-19-2 ]
  • [ 918490-55-8 ]
YieldReaction ConditionsOperation in experiment
With polystyrene-bound triphenylphosphine; triethylamine; In dichloromethane; at 20℃;Product distribution / selectivity; AAV1 :To 500 mg (1.5 mmol) of triphenylphosphine (bound to polystyrene, 3mmol/g) and 10 ml of dichloromethane 0.195 mL (1.2 mmol) of diethylazodicarboxylate (or alternatively diisopropylazodicarboxylate) were added. The reaction mixture was allowed to shake for 10 min. and then 0.14 mL of triethylamine, 145 mg of <strong>[7651-82-3]6-hydroxyisoquinoline</strong> (7) (or an equivalent amount of a different suitable isoquinol) (reagent 1) and 1 mmol of the desired, boc-protected aminoalcohol (reagent 2) was added. The reaction was shaken at room temperature until no further conversion could be observed by LCMS. For workup, the solution was filtered, the residue was washed with dichloromethane and EPO <DP n="90"/>the organic layer was washed twice with 1 N sodium hydroxide, twice with water and once with brine, dried over magnesium sulfate and evaporated. The crude product was purified by preparative HPLC to yield the boc protected coupled product.
  • 16
  • [ 7651-82-3 ]
  • [ 918488-41-2 ]
YieldReaction ConditionsOperation in experiment
89% 5-Chloroisoquinoline-6-ol (8)0.61 ml_ (1.02 g, 7.6 mmol) of sulfuryl chloride were added to a solution of 1.0 g (6,9 mmol) of compound 7 in 30 ml_ of dichloromethane. Three drops diethyl ether were EPO <DP n="37"/>added and the reaction was stirred at room temperature for 5 h. The solvents were removed by distillation and the remainder was treated with aqueous NaHCpsi3 solution.The precipitate was filtered, washed with water and dried to give 1.1 g (89percent) of compound 8 as a green-yellow solid.1H-NMR (de-DMSO): delta = 11.37 (1 H, s), 9.18 (1H, s), 8.50 (1H, d, J = 6 Hz)1 8.00 (1H, d, J= 8.8 Hz), 7.83 (1 H, J = 6 Hz), 7.44 (1 H, d, J = 8.7 Hz).MS: m/z = 180 (MH+).
89% 5-Chloroisoquinoline-6-ol (1); 0.61 mL (1.02 g, 7.6 mmol) of sulfuryl chloride were added to a solution of 1.0 g (6,9 mmol) of <strong>[7651-82-3]6-hydroxy-isoquinoline</strong> in 30 mL of dichloromethane. Three drops diethyl ether were added and the reaction was stirred at room temperature for 5 h. The solvents were removed by distillation and the remainder was treated with aqueous NaHCO3 solution. The precipitate was filtered, washed with water and dried to give 1.1 g (89percent) of 1 as a green-yellow solid.1H-NMR (d6-DMSO): delta = 11.37 (1 H, s), 9.18 (1 H, s), 8.50 (1 H, d, J = 6 Hz), 8.00 (1 H, d, J= 8.8 Hz), 7.83 (1 H1 J = 6 Hz), 7.44 (1 H, d, J = 8.7 Hz). MS: m/z = 180 (MH+).
11.4 mg With Escherichia coli BL21-CodonPlus (DE3)-RIL/pJZ54;Enzymatic reaction; General procedure: Thirty milligrams of 1 was fed into the IPTG induced fermentation broth of E. coli BL21-CodonPlus (DE3)-RIL/pJZ54 that expresses Rdc2. The culture was maintained at 28?°C with shaking at 250?rpm for 36?h. The ethyl acetate extract of the broth was fractionated on a Sephadex LH-20 (20?g) column eluted with methanol to give 14 fractions, 5?mL each. Fractions 3?6 were combined and further separated by reverse-phase HPLC (Eclipse XDB-C18 column, 5?mum, 4.6?×?150?mm) with isocratic elution of 25percent acetonitrile in H2O (each containing 0.1percent TFA) for 20?min at a flow rate of 1?mL/min to yield 8.5?mg of 1a. Similarly, 30?mg of 2 was also incubated with E. coli BL21-CodonPlus (DE3)-RIL/pJZ54 under the same conditions. The ethyl acetate extract was fractionated on a Diaion HP-20 (30?g) column eluted with a stepwise gradient of isopropanol?water (0:100, 20:80, 40:60, 60:40, 80:20, 100:0, each 250?mL) to give 6 fractions. Further separation of fraction 3 by reverse-phase HPLC with isocratic elution of 10percent acetonitrile in H2O (each containing 0.1percent TFA) over 20?min at a flow rate of 1?mL/min afforded 11.4?mg of 2a in pure form.
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