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[ CAS No. 6940-78-9 ] {[proInfo.proName]}

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Chemical Structure| 6940-78-9
Chemical Structure| 6940-78-9
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Product Details of [ 6940-78-9 ]

CAS No. :6940-78-9 MDL No. :MFCD00001010
Formula : C4H8BrCl Boiling Point : -
Linear Structure Formula :ClCH2CH2CH2CH2Br InChI Key :NIDSRGCVYOEDFW-UHFFFAOYSA-N
M.W : 171.46 Pubchem ID :81364
Synonyms :

Calculated chemistry of [ 6940-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.01
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.22 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 2.03 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.187 mg/ml ; 0.00109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 6940-78-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6940-78-9 ]

* 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 [ 6940-78-9 ]

[ 6940-78-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 6940-78-9 ]
  • [ 119838-38-9 ]
  • [ 123053-50-9 ]
  • 2
  • [ 219599-99-2 ]
  • [ 6940-78-9 ]
  • 8-(2-<i>tert</i>-butyl-6-trifluoromethyl-pyrimidin-4-yl)-8-aza-5-azonia-spiro[4.5]decane [ No CAS ]
  • 3
  • [ 6940-78-9 ]
  • [ 52851-41-9 ]
  • 2-(4-chloro-butoxy)-3<i>H</i>-quinolin-4-one [ No CAS ]
  • 1-(4-chloro-butyl)-1<i>H</i>-quinoline-2,4-dione [ No CAS ]
  • 4
  • [ 6940-78-9 ]
  • [ 22246-18-0 ]
  • [ 120004-79-7 ]
  • [ 129722-34-5 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;tetrabutylammomium bromide; In water; at 90℃; for 2 - 3h;Product distribution / selectivity; EXAMPLE 1. Preparation of the mixture of 7-(4-chlorobutoxy)-3,4-dihydro- 2(lH)quinolinone and 7-(4-bromobutoxy)-3,4-dihydro-2(lH)quinolinone; 7-Hydroxy-3,4-dihydro-2(lH)quinolinone (20 g), l-bromo-4-chlorobutane (85 ml), K2CO3 (17 g), tetrabutylamrnonium bromide (2.0 g) and water (200 ml) were charged. The mixture was heated to 90 0C and stirred for 3 hours at about 90 °C. The water phase was separated off. The organic phase was washed with 100 ml of water at about 90 0C. Hexane (400 ml) was added at about 20 °C. The mixture was stirred for about 20 hours at room temperature and then cooled to about 0 °C. The crystalline mixture of 7-(4-chlorobutoxy)-3,4-dihydro-2(lH)quinolinone and 7- (4-bromobutoxy)-3,4-dihydro-2(lH)quinolinone was filtered and washed with hexane (3*20 ml). The product was dried under reduced pressure at 40-50 °C. The yield was 30.5 g (95.6 percent). The product was a 85:15 mixture of Cl- and Br- compounds. The HPLC-purity was 98.2 percent, the amount of dimeric impurity was 1.1 percent, per weight.; EXAMPLE 2. Preparation of the mixture of 7-(4-chlorobutoxy)-3,4-dihydro-2(lH)quinolinone and 7-(4-bromobutoxy)-3,4-dihydro-2(lH)quinolinone7-Hydroxy-3,4-dihydro-2(lH)quinolinone (20 g), l-bromo-4-chlorobutane (42.4 ml), K2CO3 (17 g), tetrabutylammonium bromide (2.0 g) and water (200 ml) were charged. The mixture was heated to 90 °C and stirred for 2 hours at about 90 °C. The water phase was separated off. The organic phase was washed with 100 ml of water at about 9O0C. Hexane (300 ml) was added at 20-40 °C. The mixture was stirred for about 20 hours at room temperature. The crystalline mixture of 7-(4- chlorobutoxy)-3,4-dihydro-2(lH)quinolinone and 7-(4-bromobutoxy)-3,4-dihydro- 2(lH)quinolinone was filtered and washed with hexane (3*50 ml). The product was dried under reduced pressure at 40-50 °C. The yield was 30.5 g (95 percent) The product <n="9"/>was a 79.9:20.1 mixture of Cl- and Br-compounds. The HPLC-purity was 94.2 percent, the amount of dimeric impurity was 3.1 percent, per weight.
  • 5
  • [ 6940-78-9 ]
  • [ 252061-66-8 ]
  • [ 1007455-38-0 ]
YieldReaction ConditionsOperation in experiment
98% With potassium carbonate; potassium iodide; In acetonitrile; for 18h;Heating / reflux; B17: 5-(4-Chloro-butoxy)-2,3-dihydro-isoindol-1 -oneTo a suspension of 5-Hydroxy-2,3-dihydro-isoindol-1-one (2.03 g, 13.6 mmol) in acetonitrile (17 mL) was added 1-bromo-4-chloro-butane (5.65 g, 32.9 mmol), potassium carbonate (4.63 g, 33.5 mmol), and potassium iodide (0.70 g, 0.31 mmol). After heating at reflux for 18 h the mixture was concentrated and crystallized from acetonitrile/water to obtain 5-(4-Chloro-butoxy)-2,3-dihydro-isoindol-1-one (B17), <3.23 g, 98 %). MS: ES: M+1 : 240.0 (239.6)
  • 6
  • [ 6940-78-9 ]
  • [ 21252-69-7 ]
  • 1-(4-chlorobutyl)-3-octylimidazolium hexafluorophosphate [ No CAS ]
  • 7
  • [ 6940-78-9 ]
  • [ 6374-91-0 ]
  • [ 1344698-20-9 ]
YieldReaction ConditionsOperation in experiment
75% General procedure: 5,7-dibromoisatin 2 (1 g, 3.28 mmol) was taken up in anhydrous DMF (30 mL) and cooled on ice with stirring. Solid K2CO3 (544 mg, 3.94 mmol) was added in one portion, and the dark colored suspension was brought to room temperature and stirred for a further 1 h. 1-Bromo-3-chloropropane (620 mg, 3.94 mmol, 0.387 mL) was added slowly with constant stirring and the reaction mixture was stirred at 80 C for 4-8 h, until the 5,7-dibromoisatin starting material had been consumed (TLC). The reaction mixture was poured into HCl (0.5 M, 50 mL) and extracted with ethyl acetate (3 × 50 mL). The ethyl acetate layer was washed with brine and dried over MgSO4. The solvent was removed, and the crude product was purified by silica gel column chromatography (CH2Cl2 as eluent) to give pure 3 (0.93 g, 74%) as orange red crystals.
  • 8
  • [ 6940-78-9 ]
  • [ 2785-78-6 ]
  • [ 1333889-83-0 ]
  • 9
  • [ 6940-78-9 ]
  • [ 64-65-3 ]
  • [ 1417033-91-0 ]
YieldReaction ConditionsOperation in experiment
51% With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20℃; General procedure: To a suspension of corresponding cyclic imide 1a-1k (4mmol), potassium carbonate (4.4mmol) in DMF (5mL), 1-bromo-4-chlorobutane (1,2-dibromoethane (5 eq) for 2l, 1-bromo-3-chloropropane for 2m, 1-bromo-5-chloropentane for 2n) (4.4mmol) was added dropwise at 0C. The mixture was stirred at room temperature overnight and then partitioned between ethyl acetate (EA, 20mL) and water (30mL). The organic layer was washed successively with water (3×30mL), saturated brine, and dried over anhydrous Na2SO4. The solvent was evaporated under vacuum and the residue was purified by column chromatography using petroleum ether(PE): EA (8:1) as eluent to give 2a-2n.
  • 10
  • [ 6940-78-9 ]
  • [ 53449-14-2 ]
  • 7-chloro-3-(4-chlorobutyl)-6-nitroquinazolin-4(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With sodium hydride; In N,N-dimethyl-formamide; at 20 - 80℃; for 6h; General procedure: To a 100 mL flask was added 6a (f2 g, 9.7 mmol), DMF (20 mL)and 1-bromo-3-chloropentane (3 g, 19 mmol). The solution wasstirred at rt and added NaH (0.47 g, 19.6 mmol) and then heated to80 C for 6 h. After cooled to rt, the solution was poured onto icewater,extracted with dichloromethane, washed with brine anddried over Na2SO4. The crude product was purified by silica gelcolumn to afford 3-(3-chloropropyl)-6,7-dimethoxyquinazolin-4(3H)-one (7a) as an oil (1.7 g, yield 62%).
90.4% With sodium hydride; In N,N-dimethyl-formamide; at 80℃; for 8h; Intermediate 5 (3 g, 13.30 mmol) was added to a 100 mL round bottom flask at room temperature.Add 30 ml of anhydrous DMF, add 1-bromo-4-chlorobutane (3.4 g, 19.83 mmol) and NaH (0.6 g. 25 m-mol)After the temperature was raised to 80 C for 8 hours, the reaction was completed by TLC. After cooling, the reaction solution was poured into ice water, and a large amount of a yellow solid was precipitated, filtered, and dried to give a yellow solid product (3.8 g, yield 90.4%).
  • 11
  • [ 6940-78-9 ]
  • [ 19932-85-5 ]
  • 6-bromo-3-(4-chlorobutyl)-1,3-benzoxazol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.2 g With potassium carbonate; In acetonitrile; at 80℃; for 12h; To a solution of 1-bromo-4-chlorobutane (2.17?mL, 18.7?mmol), K2CO3 (3.87?g, 28.04?mmol) in ACN (1?mL) was added dropwise at a solution of <strong>[19932-85-5]6-bromo-3H-1,3-benzoxazol-2-one</strong> (1) in ACN (3?mL). The mixture was heated at 80?C for 12?h. The inorganics were removed by filtration and the solvent was evaporated. The residue was purified by column chromatography (cyclohexane/ethyl acetate), 9:1 (v:v)) to afford 6-bromo-3-(4-chlorobutyl)-1,3-benzoxazol-2-one as a white solid (1.2?g, 3.94?mmol). Mp 61.9-62.4?C. 1H NMR (300?MHz, CDCl3): δ 7.39 (d, J?=?1.8?Hz, 1H), 7.34 (dd, J?=?8.3, 1.8?Hz, 1H), 6.88 (d, J?=?8.3?Hz, 1H), 3.87 (t, J?=?6.8?Hz, 2H), 3.60 (t, J?=?6.1?Hz, 2H), 2.27-1.74 (m, 4H). 13C NMR (75?MHz, CDCl3): δ 154.1, 143.1, 130.2, 126.9, 114.8, 113.8, 109.2, 77.5, 77.0, 76.6, 44.0, 41.6, 29.2, 25.0. LCMS m/z calc for [M + ACN + H]+: 345.6, 347.6, found: 345.1, 347.1.
1.2 g With potassium carbonate; In acetonitrile; at 80℃; for 12h; To a solution of 1-bromo-4-chlorobutane (2.17 mL, 18.7 mmol), K2C03 (3.87 g, 28.04mmol) in ACN (1 mL) was added dropwise at a solution of <strong>[19932-85-5]6-bromo-3H-1,3-benzoxazol-2-one</strong> 1 in ACN (3 mL). The mixture was heated at 80C for 12 h. The inorganics were removed by filtration and the solvent was evaporated. The residue was purified by column chromatography (cyclohexane/ethyl acetate), 9:1 (v:v)) to afford 6-bromo-3-(4- chlorobutyl)-1,3-benzoxazol-2-one as a white solid (1.2 g). Mp 62C. 1H NMR (300 MHz), (5(ppm, CDC13): 7.39 (d, J= 1.7 Hz, 1H), 7.34 (dd, J= 8.3, 1.8 Hz, 1H), 6.88 (d, J= 8.3 Hz, 1H), 3.87 (t, J 6.8 Hz, 2H), 3.60 (t, J 6.1 Hz, 2H), 2.27 - 1.74 (m, 4H). 13C NMR (75 MHz), (5 (ppm, CDC13): 154.1, 143.1, 130.2, 126.9, 114.8, 113.8, 109.2, 77.5, 77.0, 76.6, 44.0, 41.6, 29.2, 25.0. LCMS m/z calc for [M+ACN+H]: 345.6, 347.6, found:345.1, 347.1.
  • 12
  • [ 6940-78-9 ]
  • [ 55687-30-4 ]
  • C13H15ClN2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Compound 3-a (500 mg,3.36 mmol) was dissolved in DMF (6 mL), NaH (60% in mineral oil,270 mg, 6.72 mmol) was added in portions under ice bath followedby stirring for 1 h at 30 C. Then, 1,4-dibromobutane (3.63 g,16.8 mmol) was added followed by stirring at 30 C overnight. Thereaction mixture was extracted with ethyl acetate, washed threetimes with brine, dried, subjected to column chromatography usingthe mixture of petroleum etheracetone (40:1) as eluent to give 3-bas a pale yellow oil (820 mg, yield 86%). Compound 3-b (200 mg,0.70 mmol), 1-(benzo[b]thiophen-4-yl)piperazine hydrochloride(195 mg, 0.77 mmol) and potassiumcarbonate (242 mg,1.75 mmol)were added to acetonitrile (3 mL) under a nitrogen atmosphere andthe mixture was stirred at reflux for 5 h. The reaction mixture wasconcentrated, washed three times with brine, dried, subjected tocolumn chromatography to give 3 as a white solid (178 mg, 60%).
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