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[ CAS No. 6704-31-0 ] {[proInfo.proName]}

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Chemical Structure| 6704-31-0
Chemical Structure| 6704-31-0
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Product Details of [ 6704-31-0 ]

CAS No. :6704-31-0 MDL No. :MFCD09263255
Formula : C3H4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ROADCYAOHVSOLQ-UHFFFAOYSA-N
M.W : 72.06 Pubchem ID :15024254
Synonyms :
Oxetan-3-one
Chemical Name :Oxetan-3-one

Calculated chemistry of [ 6704-31-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 15.71
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : Low
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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : -0.41
Log Po/w (MLOGP) : -1.17
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.12
Solubility : 55.1 mg/ml ; 0.764 mol/l
Class : Very soluble
Log S (Ali) : 0.18
Solubility : 108.0 mg/ml ; 1.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.2
Solubility : 45.5 mg/ml ; 0.631 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6704-31-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P272-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P333+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H226-H302-H315-H317-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6704-31-0 ]

* 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 [ 6704-31-0 ]

[ 6704-31-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 6704-31-0 ]
  • [ 3112-85-4 ]
  • [ 1221819-46-0 ]
YieldReaction ConditionsOperation in experiment
82% To a solution of (methylsulfonyl)benzene (2.2 g, 13.9 mmol) in THF (38 mL) at 0 was added n-BuLi (2.5 M in hexanes, 12.2 mL, 30.6 mmol) dropwise over 10 minutes. After the mixture was stirred for 30 min, chlorodiethylphosphonate (2.4 mL, 16.7 mmol) was added dropwise to the reaction. After 30 minutes, a solution of oxetan-3-one (1.0 g, 13.9 mmol) in THF (2 mL) was added dropwise to the reaction mixture at -78 . The reaction mixture was stirred at -78 for 2 hours, then diluted with aqueous NH4Cl (100 mL) and extracted with EtOAc (100 mL x 2) . The combined organic layers were concentrated and the residue was purified by silica gel chromatxography column (petroleum ether/EtOAc = 3/1) to give the title compound (2.4 g, 82%) as a colorless oil. 1H NMR (400 MHz, CDCl3) : delta7.90-7.88 (m, 2H) , 7.68-7.64 (m, 1H) , 7.57 (t, J= 7.6 Hz, 2H) , 6.13-6.11 (m, 1H) , 5.66-5.64 (m, 2H) , 5.30-5.27 (m, 2H).
75% 3-((Phenylsulfonyl)methylene)oxetane To an oven-dried vial was added (methylsulfonyl)benzene (0.570 g, 3.65 mmol) and the vial was evacuated with argon 3 times. The dry THF (17 mL) was added and the reaction was cooled to 0 C. The 2.5 M BuLi in hexanes (3.21 mL, 8.03 mmol) was added dropwise and the reaction began to stir at 0 C. and stirred for 45 minutes. The diethyl chlorophosphate (0.528 mL, 3.65 mmol) was then added at 0 C. and the reaction stirred for 30 minutes. The reaction was then cooled to -78 C. and the oxetan-3-one (0.330 mL, 5.15 mmol) was then added dropwise and the reaction stirred for 2 h. The reaction was then warmed to rt and filtered through a silica plug. The reaction was then concentrated onto silica and purified by MPLC (20 min, 0-40% EtOAc:hex) to provide pure 3-((phenylsulfonyl)methylene)oxetane (0.579 g, 2.75 mmol, 75% yield). 1H NMR (400 MHz, CDCl3): delta 7.91-7.87 (m, 2H), 7.69-7.64 (m, 1H), 7.60-7.55 (m, 2H), 6.12 (quintet, J=2.3 Hz, 1H), 5.66-5.63 (m, 2H), 5.30-5.27 (m, 2H).
74% To a stirred solution of methyiphenylsulfone (3 g, 19.2 mmol) in dry tetrahydrofuran (15 mL) was added n-butyllithium (2.5 M in tetrahydrofuran; 15.4 mL, 38.4 mmol) at 0 C. Thereaction mixture was stirred for 30 mi Diethyl chiorophosphate (4 mL, 27.8 mmol) wasadded, and the mixture was stirred at 0 C for an additional 30 mm. It was then cooled to -78C, and a solution of 3-oxetanone (1.38 g, 19.2 mmol) in dry tetrahydrofuran (3 mL) wasadded. The mixture was stirred at -78 C for 1.5 h and filtered through a silica plug to give 3-((phenylsulfonyl)methylene)oxetane as a white solid (3 g, 74%). ?H NMR (400 MHz, CDC13)oe 7.90 - 7.87 (m, 2H), 7.66 - 7.64 (m, 1H), 7.59 - 7.56 (m, 2H), 6.12 (s, 1H), 5.65 (d, J =6.0Hz, 2H), 5.29 (d, J =5.6 Hz, 2H).
Example 1313-A. 3-((Phenylsulfonyl)methylene)oxetane.A solution of BuLi (2.5 M in hexanes, 22.5 mL, 56.3 mmol) was added over 10 min to a solution of methylphenylsulfone (4.00 g, 25.6 mmol) in THF (70 mL) at 0 C. The solution went from clear to light green to a heterogeneous yellow suspension. The mixture was stirred for 30 min at 0 C and then chlorodiethylphosphonate (4.46 mL, 30.7 mmol) was added dropwise and the stirring was continued for 30 min, at which point the solution turned clear orange. The reaction mixture was then cooled to -78 C and oxetan-3-one (1.85 g, 25.6 mmol) was added in THF (3 mL). The reaction mixture turned pale brown/yellow in color. After stirring for another 1.5 h, the reaction mixture was filtered through a plug of silica gel. The filtrate was triturated with solid NH4C1 until pH reached 7. The mixture was then filtered and the filtrate was concentrated. The residue was purified by silica gel chromatography (0-60%EtOAc/heptane) to provide 3-((phenylsulfonyl)methylene)oxetane. 1H NMR (400 MHz, CD2C12) delta ppm 7.86 - 7.99 (m, 2 H) 7.68 - 7.77 (m, 1 H) 7.57 - 7.68 (m, 2 H) 6.18 (t, J=2.40 Hz, 1 H) 5.59 - 5.70 (m, 2 H) 5.30 (td, J=3.41, 2.27 Hz, 2 H)
Example 34 Preparation of 3-(phenylsulfonylmethylene)oxetane [0275] In a dry 100 mL flask, methylsulfonylbenzene (1.00 g, 6.41 mmoles) in a solution of dry tetrahydrofuran was 2.5 M n-buLi added at 0C over 10 mins then stirred for 30 mins. Chlorodiethylphosphonate (1.1 mL) was added dropwise and continued to stir for 30 mins before cooling to -78C. Oxetan-3-one (0.65 g, 9.04 mmoles) in dry diethylether (1.0 mL) was added and stirred for 1.5h. The reaction was filtered through a silica plug and to get pure product.

  • 2
  • [ 6704-31-0 ]
  • [ 461-96-1 ]
  • [ 1395281-64-7 ]
YieldReaction ConditionsOperation in experiment
56% In tetrahydrofuran; ethyl acetate; Synthesis of 3-(3,5-difluorophenyl)oxetan-3-ol To a solution of 1-bromo-3,5-difluorobenzene in THF (0.27 M) under Ar was added Mg turnings (1.6 M). A reflux condenser was attached and the solution was submerged in a 90 C. oil bath and refluxed for two hours. The oxetan-3-one (1.0 equiv.) was added in THF via syringe. The solution was left stirring at rt under Ar overnight. The reaction solution was quenched by addition of NH4Cl(sat) and the solution was extracted with EtOAc, washed with NaCl(sat.), dried over MgSO4, filtered, concentrated and purified by ISCO SiO2 chromatography (0-100% EtOAc/n-heptanes gradient) to yield 3-(3,5-difluorophenyl)oxetan-3-ol in 56% yield. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 4.82 (d, J=7.63 Hz, 2H), 4.91 (d, J=7.63 Hz, 2 H), 7.16-7.23 (m, 2H).
56% To a solution of 1-bromo-3,5-difluorobenzene in THF (0.27 M) under Ar was added Mg turnings (1.6 M). A reflux condenser was attached and the solution was submerged in a 90 C. oil bath and refluxed for two hours. The oxetan-3-one (1.0 equiv.) was added in THF via syringe. The solution was left stirring at rt under Ar overnight. The reaction solution was quenched by addition of NH4Cl(sat) and the solution was extracted with EtOAc, washed with NaCl(sat.), dried over MgSO4, filtered, concentrated and purified by ISCO SiO2 chromatography (0-100% EtOAc/n-heptanes gradient) to yield 3-(3,5-difluorophenyl)oxetan-3-ol in 56% yield. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 4.82 (d, J=7.63 Hz, 2H), 4.91 (d, J=7.63 Hz, 2 H), 7.16-7.23 (m, 2H).
56% To a solution of 1-bromo-3,5-difluorobenzene in THF (0.27 M) under Ar was added Mg turnings (1.6 M). A reflux condenser was attached and the solution was submerged in a 90 C. oil bath and refluxed for two hours. The oxetan-3-one (1.0 equiv.) was added in THF via syringe. The solution was left stirring at rt under Ar overnight. The reaction solution was quenched by addition of NH4Cl(sat) and the solution was extracted with EtOAc, washed with NaCl(sat.), dried over MgSO4, filtered, concentrated and purified by ISCO SiO2 chromatography (0-100% EtOAc/n-heptanes gradient) to yield 3-(3,5-difluorophenyl)oxetan-3-ol in 56% yield. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 4.82 (d, J=7.63 Hz, 2H), 4.91 (d, J=7.63 Hz, 2 H), 7.16-7.23 (m, 2H).
56% Synthesis of 3-(3,5-difluorophenyl)oxetan-3-ol To a solution of l-bromo-3,5-difluorobenzene in THF (0.27 M) under Ar was added Mg turnings (1.6 M). A reflux condenser was attached and the solution was submerged in a 90 C oil bath and refluxed for two hours. The oxetan-3-one (1.0 equiv.) was added in THF via syringe. The solution was left stirring at rt under Ar overnight. The reaction solution was quenched by addition of NH4Cl(sat) and the solution was extracted with EtOAc, washed with NaCl(sat), dried over MgS04, filtered, concentrated and purified by ISCO Si02 chromatography (0-100%) EtOAc/n-heptanes gradient) to yield 3-(3,5-difluorophenyl)oxetan-3-ol in 56% yield. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 4.82 (d, J=7.63 Hz, 2 H), 4.91 (d, J=7.63 Hz, 2 H), 7.16 - 7.23 (m, 2 H).
56% To a solution of l-bromo-3,5-difluorobenzene in THF (0.27 M) under Ar was added Mg turnings (1.6 M). A reflux condenser was attached and the solution was submerged in a 90 C oil bath and refluxed for two hours. The oxetan-3-one (1.0 equiv.) was added in THF via syringe. The solution was left stirring at rt under Ar overnight. The reaction solution was quenched by addition of NH4Cl(sat) and the solution was extracted with EtOAc, washed with NaCl(sat.), dried over MgS04, filtered, concentrated and purified by ISCO Si02 chromatography (0-100% EtOAc/n-heptanes gradient) to yield 3-(3,5- difhiorophenyl)oxetan-3-ol in 56% yield. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 4.82 (d, J=7.63 Hz, 2 H), 4.91 (d, J=7.63 Hz, 2 H), 7.16 - 7.23 (m, 2 H).
56% Synthesis of 3-(3,5-difluorophenyl)oxetan-3-ol To a solution of l-bromo-3,5-difluorobenzene in THF (0.27 M) under Ar was added Mg turnings (1.6 M). A reflux condenser was attached and the solution was submerged in a 90 C oil bath and refluxed for two hours. The oxetan-3-one (1.0 equiv.) was added in THF via syringe. The solution was left stirring at rt under Ar overnight. The reaction solution was quenched by addition of NH4Cl(sat) and the solution was extracted with EtOAc, washed with NaCl(sa ), dried over MgS04, filtered, concentrated and purified by ISCO Si02 chromatography (0-100%) EtOAc/n-heptanes gradient) to yield 3-(3,5-difluorophenyl)oxetan-3-ol in 56% yield. 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 4.82 (d, J=7.63 Hz, 2 H), 4.91 (d, J=7.63 Hz, 2 H), 7.16 - 7.23 (m, 2 H).

  • 3
  • [ 6704-31-0 ]
  • [ 498-63-5 ]
  • tetrahydro-1'H-spiro[oxetane-3,3'-pyrrolo[1,2-c]oxazole] [ No CAS ]
  • 4
  • [ 6704-31-0 ]
  • [ 205444-22-0 ]
  • 3-[2-chloro-6-(trifluoromethyl)pyridin-4-yl]oxetan-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% To a solution of 2-chloiO-4-iodo-6-(trifluoromethyl)pyridine (1 ,00 g, 3.25 mmol, European Journal of Organic Chemistry, (18), 3793-3798, 2004) in tetrahydrofuran (20 mL) at 0 C was added dropwise 2.0 M isopropylmagnesium chloride in diethyl ether (1.95 mL, 3.90 mmol, Aldrich) . After stirring for 30 minutes at 0 C, a solution of oxetan-3-one (0.281 g, 3.90 mmol, Synthonix) in Tetrahydrofuran (5 mL) was added. After stirring for 1 hour, the reaction was quenched by the addition of water and ammonium chloride. The product was extracted with two portions of ethyl acetate. The combined organic extracts were dried over sodium sulfate, filtered and concentrated. Flash chromatography, eluting with a gradient from 0-40% EtOAc in hexanes on a 40 g silica gel cartridge afforded purified product (0.31 g , 38%). LCMS (M+H)+: 254.1.
  • 5
  • [ 6704-31-0 ]
  • [ 7677-24-9 ]
  • [ 143238-38-4 ]
  • C13H21N3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% a) Preparation of Int. 23 A solution of 3-oxetanone (4 g; 55 mmol), trimethylsilylcyanide (5.46 g; 55 mmol) and Znl2 (0.010 g) in tert-butyl methyl ether (10 ml) was stirred overnight. Then 1- piperazinecarboxylic acid, 1,1-dimethylethyl ester, acetate (1 : 1) was added and the solution was further stirred overnight. The solvent was removed. The product was directly used as such for the next reaction step. Yield: 14 g of Int. 23 (98 %).
  • 6
  • [ 6704-31-0 ]
  • [ 56069-39-7 ]
  • [ 1221819-46-0 ]
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