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[ CAS No. 3647-69-6 ] {[proInfo.proName]}

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Chemical Structure| 3647-69-6
Chemical Structure| 3647-69-6
Structure of 3647-69-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3647-69-6 ]

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Product Citations

Product Details of [ 3647-69-6 ]

CAS No. :3647-69-6 MDL No. :MFCD00012797
Formula : C6H13Cl2NO Boiling Point : No data available
Linear Structure Formula :C4NOH8C2H4Cl·HCl InChI Key :NBJHDLKSWUDGJG-UHFFFAOYSA-N
M.W : 186.08 Pubchem ID :77210
Synonyms :

Calculated chemistry of [ 3647-69-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.5
TPSA : 12.47 ?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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 0.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 4.0 mg/ml ; 0.0215 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 13.4 mg/ml ; 0.0722 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.47
Solubility : 6.28 mg/ml ; 0.0337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 3647-69-6 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P272-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P405-P501 UN#:2923
Hazard Statements:H301-H312-H314-H317-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3647-69-6 ]

* 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 [ 3647-69-6 ]

[ 3647-69-6 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 5791-00-4 ]
  • [ 3647-69-6 ]
  • 6-chloro-2-methyl-4-(2-morpholin-4-yl-ethyl)-4<i>H</i>-benzo[1,4]oxazin-3-one [ No CAS ]
  • 2
  • [ 3647-69-6 ]
  • sodium-<4-nitro-phenolate [ No CAS ]
  • [ 65300-53-0 ]
  • 3
  • [ 42017-89-0 ]
  • [ 3647-69-6 ]
  • 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropionic acid 2-(morpholin-4-yl)ethyl ester [ No CAS ]
  • 4
  • [ 1075-35-0 ]
  • [ 3647-69-6 ]
  • [ 1360566-43-3 ]
YieldReaction ConditionsOperation in experiment
Example 4Synthesis of CBX0024-(2-(5-chloro-2-methyl-lH-indol-l-yl)ethyl)morpholine[0157] To a solution of 2-chloroethylmorpholine HC1 (100 mg, 0.60 mmol) in 0.3 mL DMSO was added pulverized KOH (102 mg, 1.81 mmol), then after 10 min, a solution of 5- chloro-2-methylindole (134 mg, 0.72 mmol) in 0.2 mL DMSO was added and the reaction stirred at room temperature overnight. Additional 2-chloroethylmorpholine (22 mg, 0.12 mmol) and KOH (17 mg, 0.3 mmol) added and stirred overnight. The reaction mixture was partitioned between ?0 and toluene, and the organic extract washed two times with ?0, dried over MgS04, filtered, and concentrated in vacuo. The crude product was purified via silica gel chromatography using a gradient from 0 to 5% MeOH in (?(? to give a final yield of 154 mg (0.55 mmol). XH NMR (500 MHz, CDC13, δ): 2.47 (s, 3H), 2.48-2.57 (m, 4H), 2.63 (t, J = 7.2 Hz, 2H), 3.73 (t, J = 4.4 Hz, 4H), 4.16 (t, J = 7.2 Hz, 2H), 6.20 (s, 1H), 7.1 1 (dd, J = 8.6 Hz, 1.7 Hz, 1H), 7.19 (d, J = 8.6 Hz, 1H), 7.50 (d, J = 1.5 Hz, 1H). 13C NMR (500 MHz, CDC13, δ): 12.88, 41.23, 54.13, 57.86, 66.95, 99.88, 109.78, 1 19.15, 120.64, 124.97, 129.18, 134.99, 138.03. MS m/z 279.3 [M + H]+.
  • 5
  • [ 100-02-7 ]
  • [ 3647-69-6 ]
  • [ 65300-53-0 ]
YieldReaction ConditionsOperation in experiment
91.1% With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 2.5h; A mixture of 4-nitrophenol (11.13 g, 80 mmol), 4-(2-chloroethy)morpholine hydrochloride (15.64 g, 84 mmol) and Cs2CO3 (33.90 g, 104 mmol) were added in DMF (80 mL). The whole solution was stirred at 100 C for 2.5 h. The reaction mixture was allowed to cool at r.t and water (400 mL) was added. The mixture was stirred at 0 C for 30 minutes, filtered, dried to obtain compound 10. White solid. Yield: 91.1%; 1H NMR (400 MHz, CDCl3-d) δ: 8.19, (d, J =9.2 Hz, 2H), 6.96, (d, J =9.2 Hz, 2H), 4.20, (t, J =5.6 Hz, 2H), 3.74, (t, J =4.8 Hz, 4H), 2.84, (t, J =5.6 Hz, 2H), 2.59, (t, J =4.8 Hz, 4H). MS [ESI]: m/z, 253.2 [M+H]+.
90% With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 90℃; for 18h;Inert atmosphere; To a stirred mixture of 4-nitrophenol (21) (42?g, 0.30?mol) and 4-(2-chloroethyl)morpholine hydrochloride (56?g, 0.30?mol) in anhydrous DMF (400?mL) was added dry K2CO3 (104?g, 0.75?mol). The mixture was stirred under nitrogen at 80-90?C (bath temperature) for 3?h, then at 20?C overnight (15?h). The mixture was poured into ice-water (1.5?L) and stirred at 0?C for 1?h. The precipitated solid was filtered off, washed with water (6?*?100?mL) until the washes were colourless, then dried to give 22 as a pale yellow solid (68.4?g, 90%); mp 79-81?C [lit. mp 82-83?C (EtOAc/hexane) [21]]; δH (CDCl3) 8.23-8.17 (m, 2H), 6.99-6.94 (m, 2H), 4.20 (t, J?=?5.7?Hz, 2H), 3.76-3.71 (m, 4H), 2.84 (t, J?=?5.7?Hz, 2H), 2.62-2.55 (m, 4H); consistent with that reported [11]. [Found: C, 57.36; H, 6.44; N, 11.25.C12H16N2O4 requires C, 57.13; H, 6.39; N, 11.10].
82% With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 4h;Inert atmosphere; p-nitrophenol (4) 1.39g (10mmol) dissolved in anhydrous DMF, and then added the 5.29g (15mmol) of Cs2O3, 2-chloroethyl morpholine hydrochloride (10mmol), allow to warm at 100 C for 4 hours under the Nitrogen protection, and TLC monitors the reaction process. After completion of the reaction, the reaction solution was added to 100 mL of ice water and extracted three times with ethyl acetate. The organic phases were combined and washed successively with saturated sodium carbonate solution, water and saturated sodium chloride solution, and the final organic phase was dried over anhydrous sodium sulfate and the solvent was evaporated under reduced pressure then obtained compound 4-[2-(4-Nitrophenoxy) ethyl] morpholine (5) 1.84g, yield 82%.
With caesium carbonate; In N,N-dimethyl-formamide; at 100℃; for 2.5h;Inert atmosphere; General procedure: In 100 mL flask, 4-nitrophenol (1.39 g, 10 mmol) was dissolved in 20 mL anhydro-DMF. Then 3-chloro-N,N-dimethylpropan-1-amine hydrochloride (1.57 g, 10 mmol) and Cs2CO3 (5.29 g, 15 mmol) were added to the solution. Under N2, the mixture was heated to 100 C, and was reacted for 2.5 h. The mixture was filtered, and the filtrate was poured to ice water (200 mL). The aqueous phase was extracted by EtOAc (30 mL × 3). The combined organic phase was washed by Na2CO3 (10 mL × 4), water (10 mL × 2), saturated sodium chloride (15 mL). The organic layer was dried over Na2SO4, filtered, and distilled under vacuum to give the crude product.

  • 6
  • [ 5470-65-5 ]
  • [ 3647-69-6 ]
  • 4-(2-(3-bromo-4-nitrophenoxy)ethyl)morpholine [ No CAS ]
  • 7
  • [ 117011-70-8 ]
  • [ 3647-69-6 ]
  • C16H24N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;Reflux; <strong>[117011-70-8]4-aminophenoxyisobutyric acid</strong> (1.95 gm) (0.01 mol) was added to 2-chloroethylmorpholine hydrochloride (1.9 gm) (0.01 mol), and K2CO3 (2.376 gm) (0.02 mol) which was stirred and refluxed overnight. An insoluble portion remained in the mixture and 30 ml water was added and heating and stirring was continued for another 24 hrs. At this time, 1 gm dithionite was added and the solution was acidified with acetic acid. A light color solid was obtained. MW 307 C16H23N2O4
  • 8
  • [ 116632-23-6 ]
  • [ 3647-69-6 ]
  • 4-(2-(3-bromo-5-nitrophenoxy)ethyl)morpholine [ No CAS ]
YieldReaction ConditionsOperation in experiment
790 mg With potassium carbonate; sodium iodide; In N,N-dimethyl-formamide; at 80℃; for 2h; 4-(2-Chloroethyl)morpholine, HCl (357 mg, 1.917 mmol) was added to a stirred suspension of <strong>[116632-23-6]3-bromo-5-nitrophenol</strong> (380 mg, 1.743 mmol), K2CO3 (964 mg, 6.97 mmol) and NaI (26.1 mg, 0.174 mmol) in N,N-dimethylformamide. Stirred at 80° C. for 2 h then the mixture was diluted with 20percent sodium chloride solution (50 mL) and extracted with ethyl acetate (3*50 mL). The combined organic phases were washed with saturated brine (50 mL), dried (MgSO4) and concentrated to yield the sub-title compound (790 mg) as a brown oil which was used in the next stage without further purification. LCMS m/z 331, 333 (M+H)+(ES+)
  • 9
  • [ 1198-14-7 ]
  • [ 3647-69-6 ]
  • 5-bromo-8-morpholinoethoxyquinoline [ No CAS ]
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