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[ CAS No. 190900-21-1 ] {[proInfo.proName]}

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Chemical Structure| 190900-21-1
Chemical Structure| 190900-21-1
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Product Details of [ 190900-21-1 ]

CAS No. :190900-21-1 MDL No. :MFCD04115319
Formula : C10H18N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GLJYPTWEXBUATJ-UHFFFAOYSA-N
M.W : 214.26 Pubchem ID :22617736
Synonyms :

Calculated chemistry of [ 190900-21-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.51
TPSA : 58.64 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 19.0 mg/ml ; 0.0886 mol/l
Class : Very soluble
Log S (Ali) : -0.92
Solubility : 25.9 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.45
Solubility : 7.57 mg/ml ; 0.0353 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 190900-21-1 ]

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

Application In Synthesis of [ 190900-21-1 ]

* 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 [ 190900-21-1 ]

[ 190900-21-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 34376-54-0 ]
  • [ 24424-99-5 ]
  • [ 190900-21-1 ]
YieldReaction ConditionsOperation in experiment
89% In tetrahydrofuran; at 10 - 20℃; for 2h; Intermediate 5 :tert-butyl 5-oxo-l,4-diazepane-l-carboxylate; To a stirred solution of commercially available l,4-diazepan-5-one (3.3 g, 28.94 mmol) in THF cooled to 10°C, was added di-tert-butyl dicarbonate(9.5 g, 43.42 mmol) and the resultant reaction mixture was stirred at RT for 2 h. The reaction mixture was concentrated under reduced pressure and the resulting residue was washed with n-pentane (50 mL) to afford the title compound as a solid (5.5 g, 89percent).:H NMR (300 MHz, DMSO) delta = 7.62 (s, 1H), 3.45-3.40 (m, 4H), 3.12-3.08 (m, 2H), 2.43-2.39 (m, 2H).
795 mg With dmap; In dichloromethane; at 20℃; for 4h; 6.01.22.04 5-Oxo-1,4-diazepane-1-carboxylic acid tert-butyl ester 3.26 g di-tert-butyl dicarbonate 160.5 mg DMAP were added to 2,3,6,7-tetrahydro-(1H)-1,4-diazepin-5(4H)-one in 50 mL dichlormethane. The reaction was stirred 4 h at RT and washed with 10percent citric acid, saturated sodium hydrogencarbonate and saturated sodium chloride solution and evaporated. The residue was purified by column chromatographie on silica gel (cyclohexane/ethylacetate: 1/1) and crystallized from diethylether/petrolether:3/1 to yield 795 mg of the desired product. Rt: 0.98 min (method B), (M+H)+: 215
795 mg With dmap; In dichloromethane; at 20℃; for 4h; 6.01.22.04 5-Oxo- 1 , 4-diazepane- 1 -carboxylic acid tert-butyl ester 3.26 g di-tert-butyl dicarbonate 160.5 mg DMAP were added to 2, 3, 6, 7-tetrahydro-(lH)-l, 4- diazepin-5 (4H)-one in 50 mL dichlormethane. The reaction was stirred 4 h at RT and washed with 10percent) citric acid, saturated sodium hydro gencarbonate and saturated sodium chloride solution and evaporated. The residue was purified by column chromatographie on silica gel (cyclohexane/ ethylacetate: 1/1) and crystallized from diethylether/petrolether: 3/1 to yield 795 mg of the desired product. Rt: 0.98 min (method B), (M+H)+: 215
  • 2
  • [ 420-37-1 ]
  • [ 190900-21-1 ]
  • [ 190900-22-2 ]
YieldReaction ConditionsOperation in experiment
180 mg (85%) In dichloromethane; ethyl acetate; Step C 1-(tert-Butoxycarbonyl)-2,3,6,7-tetrahydro-5-methoxy-(1H)-1,4-diazepine Trimethyloxonium tetrafluoroborate (Meerwein's salt) (141 mg, 0.94 mmol) was added in one portion to a solution of <strong>[190900-21-1]1-(tert-butoxycarbonyl)hexahydro-(5H)-1,4-diazepin-5-one</strong> (200 mg, 0.94 mmol) in 2.0 mL of anhydrous methylene chloride. The mixture was stirred overnight at room temperature. The reaction mixture was partitioned between 10 mL of saturated aqueous sodium bicarbonate and 20 mL of ethyl acetate. The organic layer was separated and the aqueous layer was extracted with 3*10 mL of ethyl acetate. The combined ethyl acetate layers were washed with saturated aqueous sodium bicarbonate and saturated aqueous sodium chloride. After drying over anhydrous sodium sulfate, the organic solution was concentrated in vacuo to give 180 mg (85percent) of 1-(tert-butoxycarbonyl)-2,3,6,7-tetrahydro-5-methoxy-(1H)-1,4-diazepine as a yellow liquid. 1 H NMR(400 MHz, CD3 OD): delta3.58 (s, 3H), 3.53-3.45 (m, 6H), 2.63-2.59 (m, 2H), 1.46 (s, 9H). Mass spectrum: m/z=129.
100 mg In dichloromethane; at 0 - 20℃; 6.01.22.05 5-Methoxy-2,3,6,7-tetrahydro-(1,4)-diazepine-1-carboxylic acid tert-butyl ester 77.5 mg trimethyloxonium tetrafluoroborate was added to 100 mg <strong>[190900-21-1]5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester</strong> in 2 mL dichlormethane at 0-5° C. The reaction mixture was stirred over night at RT. The reaction was washed with saturated sodium hydrogencarbonate solution and water and evaporated to yield 100 mg of the desired product. Rt: 0.79 min (method B), (M+H)+: 229
100 mg In dichloromethane; at 0 - 20℃; 5-Methoxy-2, 3, 6, 7-tetrahydro-(l, 4)-diazepine-l-carboxylic acid tert-butyl ester 77.5 mg trimethyloxonium tetrafluoroborate was added to 100 mg 5-oxo-[l, 4] diazepane-1- carboxylic acid tert-butyl ester in 2 mL dichlormethane at 0-5 °C. The reaction mixture was stirred over night at RT. The reaction was washed with saturated sodium hydro gencarbonate solution and water and evaporated to yield 100 mg of the desired product. Rt: 0.79 min (method B), (M+H) : 229
  • 3
  • [ 55186-89-5 ]
  • [ 190900-21-1 ]
  • 4
  • [ 190900-20-0 ]
  • [ 24424-99-5 ]
  • [ 190900-21-1 ]
YieldReaction ConditionsOperation in experiment
219 mg (89%) With sodium hydroxide; sodium chloride; In chloroform; Step B 1-(tert-Butoxycarbonyl)hexahydro-(5H)-1,4-diazepin-5-one A mixture of hexahydro-(5H)-1,4-diazepin-5-one acetic acid salt (200 mg, 1.15 mmol), di-tert-butyldicarbonate (277 mg, 1.27 mmol) and sodium chloride (460 mg, 7.93 mmol) in 2.0 mL of chloroform was stirred and 2.5 N aqueous sodium hydroxide (460 uL, 1.15 mmol) was added. The mixture was heated to reflux for 4 h, and then extracted with 3*10 mL of-ethyl acetate. The combined ethyl acetate extracts were dried over anhydrous sodium sulfate, decanted and evaporated in vacuo to give 219 mg (89percent) of 1-(tert-butoxycarbonyl)hexahydro-(5H)-1,4-diazepin-5-one as a white solid. 1 H NMR (400 MHz, CD3 OD): delta3.60-3.53 (m, 4H), 3.28-3.25 (m, 2H), 2.61-2.56 (m, 2H), 1.47 (s, 9H). Mass spectrum: m/z=215 (M+1, 100percent). Anal. calcd for C10 H18 N2 O3: C, 56.32; H, 8.04; N, 13.14. Found: C, 55.92; H, 8.48; N, 13.00.
  • 5
  • 2-chloro-1,3-dimethyl imidazolium chloride [ No CAS ]
  • [ 150008-24-5 ]
  • [ 190900-21-1 ]
YieldReaction ConditionsOperation in experiment
To a solution of tert-butyl 4-(hydroxyimino)piperidinone carboxylate (32.70 g) in acetonitrile (250 mL), 2-chloro-1,3-dimethylimidazolynium chloride (30.96 g) was added, to which triethylamine (51 mL) was added dropwise at room temperature over 20 minutes. After dropwise addition, it was further stirred at room temperature for 30 minutes, and then water (50 mL) was added and stirred overnight. After the reaction mixture was diluted with ethyl acetate, the organic layer was separated. The organic layer was washed in 0.1 mol/L hydrochloric acid, a saturated aqueous solution of sodium bicarbonate and saturated saline in this order, and then dried on anhydrous magnesium sulfate, and filtered. The solvent was evaporated under reduced pressure, dried under vacuum to obtain a crude title compound as a brown semi-solid compound. The product was used in the subsequent reaction without further purification.
  • 6
  • trimethyl oxonium tetrafluoroborate [ No CAS ]
  • [ 190900-21-1 ]
  • [ 190900-22-2 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 20℃; To a solution of tert-butyl 5-oxo-1,4-diazaperhydroepin carboxylate in dichloromethane (400 mL), trimethyl tetrafluoroborate oxonium (33.86 g) was added and stirred overnight at room temperature. To the reaction mixture were added an aqueous solution of saturated sodium bicarbonate (200 mL) and water (100 mL), and then after stirring for 20 minutes, the aqueous layer was removed and the organic layer was dried on anhydrous magnesium sulfate, and filtered. The solvent was evaporated under reduced pressure, and the residue dried under vacuum to obtain a crude title compound as a oily compound. The product thus obtained was used in the subsequent reaction without further purification.
  • 7
  • [ 76-05-1 ]
  • [ 190900-21-1 ]
  • [ 845875-72-1 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; at 0 - 20℃; The solid was dissolved in dichloromethane (20 mL), the solution was cooled to 0° C., and trifluoroacetic acid (10 ml, 0.1298 mol) was added. The reaction mixture was allowed to warm to room temperature. The solvent was evaporated under reduced pressure to afford 4-methyl-[1,4]diazepan-5-one monotrifluoroacetate as a brown oil ( 2.962 g, 0.01223 mol); 1H NMR (DMSO-d6, 400 MHz) delta 3.64 (m, 2H), 3.23 (m, 4H), 2.89 (s, 2H), 2.74 (m, 2H).
  • 8
  • [ 24424-99-5 ]
  • [ 99822-50-1 ]
  • [ 190900-21-1 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; at 20℃; for 15h; Preparation #11: 4-Methyl-[1,4]diazepan-5-one monotrifluoroacetate Di-tert-butyl dicarbonate (3.162 g, 0.01447 mol) was added to a suspension of [1,4]diazepan-2-one (1.562 g, 0.01338 mol) in tetrahydrofuran (90 mL), and the mixture was stirred at ambient temperature for about 15 hours. The solvent was removed under reduced pressure. The residue was washed with ethyl acetate to give 5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester as a white solid (2.866 g, 0.01338 mol).
  • 9
  • [ 150008-24-5 ]
  • [ 190900-21-1 ]
YieldReaction ConditionsOperation in experiment
84% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; In tetrahydrofuran; ethyl acetate; at 70℃;Inert atmosphere; To a solution of ketoxime (0.01 mol) in THF (10 mL) was added T3P (15 mol percent, 50percent soln in EtOAc) and the resulting reaction mixture was stirred at reflux for 1-4 h under nitrogen atmosphere. When the reaction was completed as confirmed by TLC, the solvent was removed under vacuum and the residue was diluted with water (20 mL). The product was extracted with ethyl acetate (2 .x. 20 mL) and the combined organic phase was washed with saturated NaHCO3 solution (1 .x. 10 mL) and brine. The organic phase was dried over anhydrous Na2SO4. The solvent was removed under reduced pressure to afford the desired amides in good purity.
48% To a solution of intermediate I-49 (11 g, 50 mmol, 1.0 eq) in acetone (60 mL) was added a solution of Na2CO3 (16 g, 150 mmol, 3.0 eq) in water (80 mL) and the reaction mixture was stirred for 5 minutes. A solution of p-toluenesulfonyl chloride (14 g, 75 mmol, 1.5 eq) in acetone (20 mL) was added slowly and the reaction mixture was stirred at room temperature for 3 hours. Excess solvent was removed by evaporation, water was added and the reaction mixture was extracted with dichloromethane. The combined organic layers were dried over anhydrous MgSO4, the solids were removed by filtration and the filtrate was concentrated by evaporation. The crude reaction product was purified by silica gel column chromatography to give intermediate I-50 (5.0 g, 48percent). MS (ESI): m/z 159.1 (M+H+).
To a solution of tert-butyl 4-(hydroxyimino)piperidine-l-carboxylate (1 O g, 4.67 mmol) in acetone (20 mL) is added a solution OfNa2CO3 (1.48 g, 14 mmol) in water (20 mL), and the mixture is stirred for 5 minutes, then a solution of p- toluenesulfonyl chloride (1.33 g, 7 mmol) in acetone (5 mL) is added slowly. The reaction is stirred at room temperature for 3h, then the acetone is removed in vacuo, water is added, and the solution extracted with dichloromethane. The organic layer is dried over MgSO4, filtered, concentrated in vacuo, and purified by chromatography (6percent MeOH in dichloromethane) to afford the title compound.1H NMR (300 MHz, DMSO-ds): 1.41 (s, 9H), 2.40 (m, 2H), 3.09 (m, 2H), 3.39-3.44 (m, 4H), 7.62 (m, IH).
  • 10
  • [ 190900-21-1 ]
  • hexahydro-[1,4]diazepin-5-one; hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In 1,4-dioxane; at 20℃; for 2h; A solution of HCl (20 mL, 2M in dioxane) is added to 5-oxo-l,4- diazepane-1-carboxylate (1.0 g, 4.67 mmol) and the reaction mixture is stirred at room temperature for 2h. The solvent is removed in vacuo to afford the title compound as the hydrochloride salt, which is used without further purification in the next step.1H NMR (300 MHz, DMSO-ds): 2.36 (m, 2H), 2.65-2.72 (m, 4H), 3.05 (m, 2H), 3.17 (s, IH), 7.47 (s, IH).
  • 11
  • [ 24157-02-6 ]
  • [ 190900-21-1 ]
  • 4-(4,4-dimethoxybutyl)-5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester [ No CAS ]
  • (chloroform-a) δ [ No CAS ]
YieldReaction ConditionsOperation in experiment
In diethyl ether; chloroform; N,N-dimethyl-formamide; mineral oil; 5-Oxo-4-(4-oxobutyl)-[1,4]diazepane-1-carboxylic acid tert-butyl ester To a suspension of 60percent sodium hydride in mineral oil (0.2 g, 5 mmole) in N,N-dimethylformamide (6 mL) was added <strong>[190900-21-1]5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester</strong> (1.0 g, 4.67 mmole). The reaction mixture was warmed at 50° C. for 5 minutes, and then at room temperature for 15 minutes. To the resulting solution was added 4-bromobutyraldehyde dimethyl acetal (0.99 g, 5 mmole). After the reaction mixture was stirred at room temperature for 16 hours, the solvent was removed, and the residue was partitioned between water and ethyl acetate. The organic phase was washed with water, dried (magnesium sulfate), and concentrated. The residue was dissolved in diethyl ether, and the suspension was filtered, and the filtrate was concentrated. Purification by silica gel chromatography, eluding with 2percent methanol in chloroform, gave 4-(4,4-dimethoxybutyl)-<strong>[190900-21-1]5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester</strong> (0.8 g,) as a heavy syrup. Nmr: (chloroform-a) delta (ppm) 1.49, s, (9H); 2.64, m, 3H; 3.32, s (3H); 4.37, m, (1H).
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