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Chemistry
Heterocyclic Building Blocks
Benzodioxans
1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)propan-1-one
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Benzodioxans
Ketones

[ CAS No. 20632-12-6 ]

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3d Animation Molecule Structure of 20632-12-6
Chemical Structure| 20632-12-6
Chemical Structure| 20632-12-6
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Quality Control of [ 20632-12-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 20632-12-6 ]

Product Details of [ 20632-12-6 ]

CAS No. :20632-12-6 MDL No. :MFCD00859367
Formula : C11H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HRZXLSBBORQKLM-UHFFFAOYSA-N
M.W :192.21 g/mol Pubchem ID :3702569
Synonyms :

Calculated chemistry of [ 20632-12-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.31
TPSA : 35.53 Ų

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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.7 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 8.68 mg/ml ; 0.0451 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.129 mg/ml ; 0.000671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 20632-12-6 ]

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

Application In Synthesis of [ 20632-12-6 ]

* 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 [ 20632-12-6 ]

[ 20632-12-6 ] Synthesis Path-Downstream   1~28

  • 1
  • [ 20632-12-6 ]
  • [ 164526-09-4 ]
Reference： [1]Chemistry of Heterocyclic Compounds,1994,vol. 30,p. 527 - 532
    Khimiya Geterotsiklicheskikh Soedinenii,1994,p. 601 - 607
  • 2
  • [ 493-09-4 ]
  • [ 79-03-8 ]
  • [ 20632-12-6 ]
YieldReaction ConditionsOperation in experiment
62 g With zinc(II) oxide; zinc(II) chloride; In dichloromethane; at 0 - 5℃; for 5h; 136 g of 1 ,4-benzodioxane and 190 g of dichloromethane were charged into a 1 litre reaction flask and the reaction mixture was cooled to 0C under stirring. 41 g of Zinc oxide and 7 g of Zinc chloride were added under stirring. Subsequently, 92.5 g of propionyl chloride was added in 4 hours maintaining the temperature of the reaction medium between 0C and 5C under stirring. The reaction medium was stirred for another 1 hour till the acylation reaction was substantially completed. The reaction mass was subjected to aqueous workup to remove Zinc chloride and propionic acid and the organic layer was separated and distilled to recover 85 g of unreacted 1 ,4-benzodioxane and 62 g of ethyl enedioxybenzene propiophenone with a GC purity of > 99%. The ethyl enedioxybenzene propiophenone was subjected to selective reduction and dehydration as discussed in example 2 to obtain 53 g of 6-propyl-l,4-benzodioxane with a yield of 104% (wt./wt. on 1 ,4-benzodioxane consumed) and purity of > 99% by GC analysis.
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2857 - 2860
[2]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 5574 - 5579
[3]Patent: WO2018/150230,2018,A1 .Location in patent: Paragraph 0079; 0080
  • 3
  • [ 20632-12-6 ]
  • [ 859403-54-6 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2857 - 2860
  • 4
  • [ 20632-12-6 ]
  • [ 20625-42-7 ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
[2]Russian Journal of Organic Chemistry,2015,vol. 51,p. 1217 - 1231
    Zh. Org. Khim.,2015,vol. 51,p. 1241 - 1255,15
  • 5
  • [ 20632-12-6 ]
  • [ 444112-19-0 ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
  • 6
  • [ 20632-12-6 ]
  • [ 444076-41-9 ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
  • 7
  • [ 20632-12-6 ]
  • [ 443640-11-7 ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
  • 8
  • [ 20632-12-6 ]
  • [ 913178-45-7 ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
  • 9
  • [ 20632-12-6 ]
  • 1-(4,5-ethylenedioxy-2,3-dinitrophenyl)propyl nitrate [ No CAS ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
  • 10
  • [ 20632-12-6 ]
  • 1-(4,5-ethylenedioxy-3-nitro-2-nitrosophenyl)propan-1-one [ No CAS ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
[2]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
  • 11
  • [ 20632-12-6 ]
  • [ 163557-49-1 ]
Reference： [1]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
[2]Russian Journal of Organic Chemistry,2006,vol. 42,p. 87 - 99
  • 12
  • [ 20632-12-6 ]
  • [ 164526-14-1 ]
Reference： [1]Chemistry of Heterocyclic Compounds,1994,vol. 30,p. 527 - 532
    Khimiya Geterotsiklicheskikh Soedinenii,1994,p. 601 - 607
  • 13
  • [ 20632-12-6 ]
  • [ 164526-19-6 ]
Reference： [1]Chemistry of Heterocyclic Compounds,1994,vol. 30,p. 527 - 532
    Khimiya Geterotsiklicheskikh Soedinenii,1994,p. 601 - 607
  • 14
  • [ 20632-12-6 ]
  • 1,3-dihydro-5-ethyl-7,8-ethylenedioxy-2H-1,4-benzodiazepin-2-one [ No CAS ]
Reference： [1]Chemistry of Heterocyclic Compounds,1994,vol. 30,p. 527 - 532
    Khimiya Geterotsiklicheskikh Soedinenii,1994,p. 601 - 607
  • 16
  • [ 20632-12-6 ]
  • [ 1031396-51-6 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 2668 - 2674
  • 17
  • [ 20632-12-6 ]
  • C31H36F6N2O7 [ No CAS ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 2668 - 2674
  • 18
  • ammonium carbonate [ No CAS ]
  • [ 773837-37-9 ]
  • [ 20632-12-6 ]
  • [ 1031392-32-1 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 2668 - 2674
  • 19
  • [ 493-09-4 ]
  • [ 123-62-6 ]
  • [ 20632-12-6 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 2668 - 2674
  • 20
  • [ 20632-12-6 ]
  • 6-(1-methoxypropyl)-2,3-dihydro-1,4-benzodioxine [ No CAS ]
Reference： [1]Russian Journal of Organic Chemistry,2015,vol. 51,p. 1217 - 1231
    Zh. Org. Khim.,2015,vol. 51,p. 1241 - 1255,15
  • 21
  • [ 20632-12-6 ]
  • 1-ethoxy-1-(3,4-ethylenedioxyphenyl)propane [ No CAS ]
Reference： [1]Russian Journal of Organic Chemistry,2015,vol. 51,p. 1217 - 1231
    Zh. Org. Khim.,2015,vol. 51,p. 1241 - 1255,15
  • 22
  • [ 20632-12-6 ]
  • 6-[1-(pentyloxy)propyl]-2,3-dihydro-1,4-benzodioxine [ No CAS ]
Reference： [1]Russian Journal of Organic Chemistry,2015,vol. 51,p. 1217 - 1231
    Zh. Org. Khim.,2015,vol. 51,p. 1241 - 1255,15
  • 23
  • [ 20632-12-6 ]
  • [ 20625-47-2 ]
Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 5574 - 5579
  • 24
  • [ 78-83-1 ]
  • [ 20632-12-6 ]
  • 6-[1-(2-methylpropan-1-yloxy)propyl]-2,3-dihydro-1,4-benzodioxine [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% General procedure: Carbonyl substrate, 0.02 mol, was added in portions to a suspension of 0.01 mol NaBH4 in 0.3 mol of the corresponding alcohol solvent, and the mixture was stirred for 2-2.5 h at 20C. The resulting boron derivatives of benzyl alcohols were decomposed with 10% aqueous HCl (3.7 mL), and the mixture was stirred for a required time at a required temperature(see Tables 1-5), cooled, and poured into 200 mL of cold water. The products were extracted with diethylether (2 × 40 mL), the combined extracts were washed with water and dried over anhydrous sodium sulfate, the solvent was distilled off on a rotary evaporator, and the residue was analyzed by 1H NMR. If necessary,benzyl ethers were isolated by chromatography. Alcohol coreactants poorly soluble in water were removed from the diethyl ether extracts by vacuum distillation, and the target ethers ware isolated from the still residue. Ethers 2a [9], 2c [3], 2h, 4a [10], 4b [11], 4i,4l, 7e, 10c, 10d, 10e [4], and 13a [12] were described previously. Ethers 2b, 2d-2g, 2i, 4c-4h, 4j, 4k, 4m-4w, 7a-7d, 7f, 7g, and 13b-13f are mobile liquids, and 7h-7j, 10a, 10b, and 10f-10i are viscous liquids.
Reference： [1]Russian Journal of Organic Chemistry,2016,vol. 52,p. 503 - 512
    Zh. Org. Khim.,2016,vol. 52,p. 503 - 512,10
  • 25
  • [ 71-23-8 ]
  • [ 20632-12-6 ]
  • 6-(1-propoxypropyl)-2,3-dihydro-1,4-benzodioxine [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% General procedure: Carbonyl substrate, 0.02 mol, was added in portions to a suspension of 0.01 mol NaBH4 in 0.3 mol of the corresponding alcohol solvent, and the mixture was stirred for 2-2.5 h at 20C. The resulting boron derivatives of benzyl alcohols were decomposed with 10% aqueous HCl (3.7 mL), and the mixture was stirred for a required time at a required temperature(see Tables 1-5), cooled, and poured into 200 mL of cold water. The products were extracted with diethylether (2 × 40 mL), the combined extracts were washed with water and dried over anhydrous sodium sulfate, the solvent was distilled off on a rotary evaporator, and the residue was analyzed by 1H NMR. If necessary,benzyl ethers were isolated by chromatography. Alcohol coreactants poorly soluble in water were removed from the diethyl ether extracts by vacuum distillation, and the target ethers ware isolated from the still residue. Ethers 2a [9], 2c [3], 2h, 4a [10], 4b [11], 4i,4l, 7e, 10c, 10d, 10e [4], and 13a [12] were described previously. Ethers 2b, 2d-2g, 2i, 4c-4h, 4j, 4k, 4m-4w, 7a-7d, 7f, 7g, and 13b-13f are mobile liquids, and 7h-7j, 10a, 10b, and 10f-10i are viscous liquids.
Reference： [1]Russian Journal of Organic Chemistry,2016,vol. 52,p. 503 - 512
    Zh. Org. Khim.,2016,vol. 52,p. 503 - 512,10
  • 26
  • [ 1670-14-0 ]
  • [ 20632-12-6 ]
  • 4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-phenylpyrimidine [ No CAS ]
Reference： [1]Journal of Organic Chemistry,2016,vol. 81,p. 11994 - 12000
  • 27
  • [ 20632-12-6 ]
  • 6-propyl-1,4-benzodioxane [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogen sulfate; hydrogen; In isopropyl alcohol; at 110℃; under 5171.62 Torr;Autoclave; General procedure: 122 g of 1,3-benzodioxole and 150 g of ethylene dichloride were charged into a 1 litre reaction flask and the mixture was cooled to 0C under stirring followed by the addition of 44.5 g of Zinc oxide under stirring. Subsequently, 92.5 g of propionyl chloride was added to the above mixture in 4 hours while maintaining the temperature of the reaction medium between 0C and 5C under constant stirring. The reaction medium was stirred for another 1 hour until the acylation reaction was substantially completed. The reaction mass was subjected to aqueous workup to remove Zinc chloride and propionic acid, and the organic layer was separated and distilled to recover 64 g of unreacted 1,3-benzodioxole and 71 g of methyl enedioxybenzene propiophenone with a GC purity of > 99%. The methylenedioxybenzene propiophenone was charged into a 1 liter autoclave along with 125 g of isopropyl alcohol, 4 g of Raney Nickel catalyst and 0.1 g of anhydrous sodium hydrogen sulphate. The mixture was maintained at 110C under hydrogen at 100 psi pressure till unreacted methylenedioxybenzene propiophenone was reduced to less than 0.5% by GC analysis. The catalyst was separated, and the crude was distilled to give 61 g of dihydrosafrole with a yield of 105.2% (wt./wt. on 1,3-benzodioxole consumed) and purity of > 99% by GC analysis.
Reference： [1]Patent: WO2018/150230,2018,A1 .Location in patent: Paragraph 0067-0068; 0079-0080
  • 28
  • [ 20632-12-6 ]
  • C13H14N2O2 [ No CAS ]
Reference： [1]RSC Advances,2020,vol. 10,p. 13815 - 13819

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