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[ CAS No. 6609-57-0 ] {[proInfo.proName]}

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Chemical Structure| 6609-57-0
Chemical Structure| 6609-57-0
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Product Details of [ 6609-57-0 ]

CAS No. :6609-57-0 MDL No. :MFCD00001789
Formula : C9H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :DXTLCLWOCYLDHL-UHFFFAOYSA-N
M.W : 147.17 Pubchem ID :576922
Synonyms :

Calculated chemistry of [ 6609-57-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.46
TPSA : 33.02 ?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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.467 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.313 mg/ml ; 0.00212 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.149 mg/ml ; 0.00101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 6609-57-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6609-57-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 6609-57-0 ]

[ 6609-57-0 ] Synthesis Path-Downstream   1~23

  • 1
  • [ 6609-57-0 ]
  • [ 879-57-2 ]
  • 2
  • [ 613-69-4 ]
  • [ 6609-57-0 ]
  • 3
  • [ 6609-57-0 ]
  • 5-(2-ethoxyphenyl)tetrazole [ No CAS ]
  • 4
  • [ 403705-98-6 ]
  • [ 611-20-1 ]
  • [ 6609-57-0 ]
  • [ 90-02-8 ]
  • 5
  • [ 6609-57-0 ]
  • 2-chloromethyl-5-(2-ethoxyphenyl)-1,3,4-oxadiazole [ No CAS ]
  • 10
  • [ 90-02-8 ]
  • <i>N</i>-hydroxy-pentadiyldiamine dihydrobromide [ No CAS ]
  • [ 6609-57-0 ]
  • 12
  • [ 135-02-4 ]
  • 1-<3.5-dibromo-2.4-dihydroxy-phenyl>-ethanone-(1) [ No CAS ]
  • [ 6609-57-0 ]
  • 16
  • [ 6609-57-0 ]
  • 2-hydroxyamino-3,5-dinitro-benzonitrile [ No CAS ]
  • 18
  • [ 6609-57-0 ]
  • 3,5-dinitro-2-(<i>N</i>'-phenyl-hydrazino)-benzonitrile [ No CAS ]
  • 19
  • [ 74-96-4 ]
  • [ 611-20-1 ]
  • [ 6609-57-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetone; EXAMPLE II 2-Ethoxy-benzonitrile 25 g (210 mmol) of 2-hydroxylbenzonitrile are heated, together with 87 g of potassium carbonate and 34.3 g (314.8 mmol) of ethyl bromide, in 500 ml of acetone under reflux overnight. The solid is filtered off, the solvent is removed in vacuo and the residue is distilled in vacuo. 30.0 g (97%) of a colorless liquid are obtained. 200 MHz 1H-NMR (DMSO-D6): 1.48, t, 3H; 4.15, quart., 2H; 6.99, dt, 2H; 7.51, dt, 2H.
With potassium carbonate; In acetone; EXAMPLE 3A 2-Ethoxybenzonitrile 25 g (210 mmol) of 2-hydroxybenzonitrile are refluxed with 87 g of potassium carbonate and 34.3 g (314.8 mmol) of ethyl bromide in 500 ml of acetone overnight. The solid is filtered off, the solvent is removed under reduced pressure and the residue is distilled under reduced pressure. This gives 30.0 g (97%) of a colourless liquid. 200 MHz 1H-NMR (DMSO-d6): 1.48, t, 3H; 4.15, quart., 2H; 6.99, dt, 2H; 7.51, dt, 2H.
With potassium carbonate; In acetone; EXAMPLE 11A 2-Ethoxy-benzonitrile 25 g (210 mmol) of 2-hydroxybenzonitrile, 87 g of potassium carbonate and 34.3 g (314.8 mmol) of ethyl bromide in 500 ml of acetone are refluxed overnight. The solid is filtered off, the solvent is removed under reduced pressure and the residue is distilled under reduced pressure. This gives 30.0 g (97%) of a colourless liquid. 200 MHz 1H-NMR (DMSO-d6): 1.48 (t, 3H); 4.15 (quart., 2H); 6.99 (dt, 2H); 7.51 (dt, 2H).
With potassium carbonate; In acetone; EXAMPLE 12A 2-Ethoxybenzonitrile 25 g (210 mmol) of 2-hydroxybenzonitrile, 87 g of potassium carbonate and 34.3 g (314.8 mmol) of ethyl bromide are refluxed in 500 ml of acetone overnight. The solid is filtered off, the solvent is removed under reduced pressure and the residue is distilled under reduced pressure. This gives 30.0 g (97%) of a colorless liquid. 200 MHz 1H-NMR (DMSO-d6): 1.48 (t, 3H); 4.15 (quart., 2H); 6.99 (dt, 2H); 7.51 (dt, 2H).

  • 20
  • [ 6609-57-0 ]
  • [ 75-24-1 ]
  • [ 18637-00-8 ]
YieldReaction ConditionsOperation in experiment
With ammonium chloride; In hexane; chloroform; toluene; EXAMPLE III 2-Ethoxy-benzamidine hydrochloride 21.4 g (400 mmol) of ammonium chloride are suspended in 375 ml of toluene and the suspension is cooled down to 0 C. 200 ml of a 2 M solution of trimethylaluminum in hexane are added dropwise and the mixture is stirred at room temperature until the evolution of gas has come to an end. After 29.44 g (200 mmol) of <strong>[6609-57-0]2-ethoxybenzonitrile</strong> (example II) have been added, the reaction mixture is stirred overnight at 80 C. (bath). Having been cooled down, the reaction mixture is added, while cooling with ice, to a suspension consisting of 100 g of silica gel and 950 ml of chloroform and the mixture is stirred at room temperature for 30 minutes. Filtration with suction is carried out and the subsequent washing takes place with the same quantity of methanol. The mother liquor is evaporated and the resulting residue is stirred up with a mixture of dichloromethane and methanol (9:1), after which the solid is filtered off with suction and the mother liquor is evaporated. 3.4 g (76%) of a colorless solid are obtained. 200 MHz 1H-NMR (DMSO-D6): 1.36, t, 3H; 4.12, quart., 2H; 7.10, t, 1H; 7.21, d, 1H; 7.52, m, 2H; 9.30, s, broad, 4H.
With ammonium chloride; In hexane; chloroform; toluene; EXAMPLE 13A 2-Ethoxybenzamidine hydrochloride 21.4 g (400 mmol) of ammonium chloride are suspended in 375 ml of toluene, and the suspension is cooled to 0 C. 200 ml of a 2 M solution of trimethylaluminum in hexane are added dropwise, and the mixture is stirred at room temperature until the evolution of gas has ceased. Following addition of 29.44 g (200 mmol) of <strong>[6609-57-0]2-ethoxybenzonitrile</strong>, the reaction mixture is stirred at 80 C. (bath) overnight. The cooled reaction mixture is, with ice-cooling, added to a suspension of 100 g of silica gel and 950 ml of chloroform, and the mixture is stirred at room temperature for 30 minutes. The mixture is filtered off with suction and the filter cake is washed with the same amount of methanol. The mother liquor is concentrated, the resulting residue is triturated with a mixture of dichloromethane and methanol (9:1), the solid is filtered off with suction and the mother liquor is concentrated. This gives 30.4 g (76%) of a colorless solid. 200 MHz 1H-NMR (DMSO-d6): 1.36 (t, 3H); 4.12 (quart., 2H); 7.10 (t, 1H); 7.21 (d, 1H); 7.52 (m, 2H); 9.30 (s, broad, 4H).
  • 21
  • [ 6609-57-0 ]
  • 2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]-benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With chlorosulfonic acid; thionyl chloride; Preparation 7 2-ethoxy-5-(4-ethyl-1-piperazinylsulfonyl)benzonitrile Commercially available <strong>[6609-57-0]2-ethoxybenzonitrile</strong> (25 g, 0.17 Mol) was added dropwise to an ice cooled mixture of chlorosulfonic acid (50.8 mL, 0.765 Mol) and thionyl chloride (12.4 mL, 0.17 Mol) so as to keep the temperature below 10 C. The reaction was then stirred at ambient temperature for 18 h before being poured onto ice/water. This mixture was stirred 1 hr before the precipitated material was filtered off. The resultant solid was dissolved in acetone (300 mL) and triethylamine (25 mL, 0.179 Mol) was added followed by a slow addition of N-ethylpiperazine (25 mL, 0.198 Mol).
  • 22
  • [ 938-73-8 ]
  • [ 6609-57-0 ]
YieldReaction ConditionsOperation in experiment
90% With thionyl chloride; In 5,5-dimethyl-1,3-cyclohexadiene; 4.2 2-Ethoxybenzamidine hydrochloride 6 2-Ethoxybenzonitrile was prepared from 2-ethoxybenzamide 5 according to the method reported by Nowakowski 23 in 89% yield (lit. 23 yield 92%); Rf (hexane/EtOAc 9:1) 0.45; numax (crystal): 2231 cm-1 (C?N). 1H NMR (CDCl3, delta ppm): 7.57-7.51 (m, 2H, 4-H and 5-H of C6H4), 7.01 (d, J 7.3 Hz, 1H, 6-H of C6H4), 6.97 (d, J 8.8 Hz, 1H, 3-H of C6H4), 4.17 (q, J 7 Hz, 2H, OCH2), 1.49 (t, J 7.1 Hz, 3H, CH3). Ethyl 2-ethoxybenzimidate hydrochloride was synthesized by passing dry HCl(gas) through the solution of 2-ethoxybenzonitrile in anhydrous ethyl alcohol. This compound was obtained as a white solid (46%); mp 49-54 C; Rf (hexane/EtOAc 7:3) 0.36. 1H NMR (CDCl3, delta ppm): 13.01 (br s, 1H, NH), 10.14 (br s, 1H, NH), 8.04 (dd, J 1.7 and 8 Hz, 1H, 6-H of C6H4), 7.74-7.70 (m, 1H, 4-H of C6H4), 7.18-7.14 (m, 2H, 3-H and 5-H of C6H4), 5.04 (q, J 7 Hz, 2H, NCOCH2), 4.39 (q, J 7 Hz, 2H, OCOCH2), 1.63 (t, J 7.1 Hz, 3H, NCOCH2CH3), 1.57 (t, J 6.8 Hz, 3H, OCOCH2CH3).
90% General procedure: BrCCl3 (900 mg, 4.6 mmol) was added to PPh3 (1.22 g, 4.6 mmol) in dry CH2Cl2 (12 mL) and the resulting mixture was stirred at room temperature for 20 min, during which time the solution turned from yellow to red-brownish in colour.Thereafter, 3-chlorobenzamide (1i, 500 mg, 3.2 mmol) was added. Thereaction mixture was heated under reflux for 25 min. Then, dry Et3N (465 mg, 4.6 mmol) was added dropwise with a syringe over 1 min.The reaction mixture was heated under reflux for 12 h. Thereafter,it was cooled to room temperature and added to cold water (50 mL).The mixture was extracted with dichloromethane (2 × 30 mL) and chloroform (30 mL). The combined organic phases were dried over anhydrous MgSO4, concentrated under reduced pressure and subjected to column chromatography on silica gel (CH2Cl2/hexane 4 : 1) to give 3-chlorobenzonitrile (2i, 320 mg, 72%) as a colourless solid.
With thionyl chloride; In toluene; Ib) Preparation of 2-ethoxybenzonitrile 260 kg of thionyl chloride are added at 85-95 C. to a suspension of 250 kg of 2-ethoxybenzamide in toluene under metering control. The reaction mixture is stirred in the presence of heat. Thionyl chloride and toluene are then distilled off in vacuo. The product is employed in the subsequent stage as a crude product. Yield: 228.5 kg (crude product) 1H-NMR: delta=1.45 (t, 3H), 4.15 (q, 2H), 7.0 (m, 2H, phenyl), 7.5 (m, 2H, phenyl) MS: 312 (2M+NH4, 35), 165 (M+NH4, 100), 147 (5)
  • 23
  • [ 6609-57-0 ]
  • [ 879-57-2 ]
YieldReaction ConditionsOperation in experiment
97% With hydroxylamine; In ethanol; water; at 50℃; for 12h; Hydroxylamine (Fluka 55458; 50% in water; 4.08 ml 67.95 mmol; 5 eq.) was added to a solution of <strong>[6609-57-0]2-ethoxybenzonitrile</strong> (Fluorochem 18661 ; 2 g; 13.59 mmol; 1 eq.) in EtOH (30 ml.) and the reaction mixture was stirred at 5O0C for 12 hours. Evaporation in vacuo gave a white solid, which was further dried under high vaccum to afford the title compound (2.38 g: 97%) as a white solid.HPLC (Method A) : Rt 1.22 min (purity 98.2%). LC/MS : 181.0 (M+H)+.
90% With hydroxylamine hydrochloride; potassium carbonate; In ethanol; for 4h;Reflux; Add 97% in a 250mL four-necked bottleCompound IV 15.2g (0.1mol),9g (0.13mol) of hydroxylamine hydrochloride,17.9g (0.13mol) was added to 100mL of ethanol,The reaction was refluxed for 4 h.TLC traces the reaction to Compound IV completely, drops to room temperature, and removes the potassium salt in the reaction solution by filtration.The filtrate was evaporated to 80% ethanol, and a white solid precipitated upon cooling.Filter by suction and recover the filtrate.A white solid was obtained in an amount of 16.2 g, yield 90%.
89% With hydroxylamine hydrochloride; triethylamine; In ethanol; at 50 - 60℃; for 2h;Reflux; To a 250 mL three-necked flask, 100 mL of ethanol, 13.8 g (0.2 mol) of hydroxylamine hydrochloride and 20 g (0.2 mol) of triethylamine were added, and the mixture was heated to 50-60 C for 1 h, and free hydroxylamine hydrochloride. After 1 h, 18 g of compound 4 (<strong>[6609-57-0]o-ethoxybenzonitrile</strong>) was added to the flask, and the mixture was refluxed for 2 h. The compound 4 disappeared by TLC. Ethanol was distilled off, and 150 mL of water was added to the flask to dissolve the triethylamine hydrochloride. The mixture was filtered under suction, and the cake was compound 3, which was dried to give a white solid.
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