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Chemical Structure| 2568-25-4 Chemical Structure| 2568-25-4
Chemical Structure| 2568-25-4

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CAS No.: 2568-25-4

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Product Details of [ 2568-25-4 ]

CAS No. :2568-25-4
Formula : C10H12O2
M.W : 164.20
SMILES Code : CC1OC(C2=CC=CC=C2)OC1
MDL No. :MFCD00059732
InChI Key :CDIKGISJRLTLRA-UHFFFAOYSA-N
Pubchem ID :595928

Safety of [ 2568-25-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 2568-25-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.4
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 45.89
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

18.46 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.2
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.76
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.8
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.85
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.29
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.98

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.27
Solubility 0.88 mg/ml ; 0.00536 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.77
Solubility 2.82 mg/ml ; 0.0172 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.62
Solubility 0.389 mg/ml ; 0.00237 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.05 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.68

Application In Synthesis [ 2568-25-4 ]

* 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 [ 2568-25-4 ]

[ 2568-25-4 ] Synthesis Path-Downstream   1~26

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YieldReaction ConditionsOperation in experiment
98% With phosphorus modified SO4(2-)/TiO2; In cyclohexane; for 2h;Dean-Stark; Reflux; General procedure: Aldehyde or ketone (20 mmol), diol (24 mmol), 5 mL cyclohexane, and the catalyst (20 mg) were mixed together in a three necked round bottomed flask equipped with a magnetic stirrer and a thermometer, and a Dean-Stark apparatus which was constituted with manifold and condenser to remove the water continuously from the reaction mixture. The reaction was refluxed for 2h to complete the reaction.
93.2% With sulfonic acid-functionalized mesoporous chromium (III)terephthalate; In cyclohexane; at 80℃; for 4h;Catalytic behavior; General procedure: The liquid-phase acetalization was conducted in a three-necked round-bottom flask connected with a reflux condenser and a thermometer. The typical procedures for acetalization were as follows: benzaldehyde (7.42 g, 70 mmol), glycol (7.81 g, 126 mmol), catalyst (0.12 g), and cyclohexane (8 mL, as a water-carrying agent) were charged successively into the flask and heated at 80 C under stirring. The reaction mixtures were sampled periodically and analyzed using a GC (GC-2014) equipped with an FID detector and a capillary column (DB-5, 30 m × 0.45 mm × 0.42 mum). After the reaction, the catalyst was separated from the reaction medium by centrifugation, washed with acetone (3-4 times) and treated at 150 C for 180 min for activation, and then reused in the next run.
87.22% for 2h;Reflux; Epoxidation reaction: 500 g of propionitrile and 12.5 g of phosphotungstic acid catalyst were placed in a 1 L autoclave, filled with 61.8 g of propylene (1.47 mol), the reaction was vigorously stirred at 70 C for 4 h, and the temperature was lowered, the pressure was released, and the sample was analyzed. The conversion rate of hydrogen peroxide was 99.65%, the PO yield was 91.83%, and the PG yield was 4.33%. Ketal (aldehyde) synthesis reaction: The above-mentioned pot material was distilled out of P0, the kettle was transfered to a four-necked bottle equipped with a stirring, thermometer, water separator, and reflux condenser, 3.15 g of cyclohexanone (the molar ratio of cyclohexanone to PG is 2), the reaction temperature was controlled to reflux and divert water to no moisture, after 2h of reaction, cooling, sampling and analysis, the catalyst was recovered by filtration, the filtrate was distilled to separate the solvent, raw material cyclohexanone, and the product cyclohexanone 1,2-propanediol ketal, the recovered catalyst and the recovered solvent propionitrile were applied to the epoxidation reaction. The conversion of PG was 98.48%, and the yield of cyclohexanone 1, 2-propanediol ketal was 90.11% (for PG).
79.3% With chlorinated butyrolactam chlorozincinate supported on Fe-SBA-15; at 90℃; for 2h; General procedure: Table II listed the acetalization of ethylene glycol withcyclohexanone over various catalysts. In these reactions,the reactive condition was as follows: the mole ratio ofethylene glycol with cyclohexanone was 2:1, the reactiontemperature was 90 °C, the reaction time was 120 minand 0.2 g of solid catalysts were added to reactor. Accordingto Table II, the increase of Fe ions could enhance thecatalytic activity from the 41.3percent cyclohexanone conversionover Fe-SBA-15(50) to 54.2percent over Fe-SBA-15(25).On the other hand, the introduction of ionic liquidenhanced greatly the catalytic activity from 54.2percent overFe-SBA-15(25) catalyst to 92.6percent over 1-IL/Fe-SBA-15(25). Further increase in the content of ionic liquid hada slight effect on the cyclohexanone conversion, probablyowing to the limitation of thermodynamic equilibrium of acetalization. As displayed in Table II, it was noted thatthe ionic liquid also enhanced the selectivity of acetal from92.4percent to 99.3percent over Fe-SBA-15(25) and 1-IL/Fe-SBA-15(25), respectively. Consideration of the consumption ofionic liquid, the 1IL/FeSBA15(25) was of the best catalyst in all catalysts. Besides these, Table II also gave thecatalytic activity of bulk ionic liquid. The reaction couldachieve to 83.6percent cyclohexanone conversion with 99.4percentselectivity to acetal over 0.1 g of bulk ionic liquid, suggesting the high catalytic activity.
53% With copper(II) sulfate; In cyclohexane;Microwave irradiation; Reflux; General procedure: Aldehyde (1, 0.01 mol), diol (0.15 mol) and CuSO4 (0.01 mol) were added in 50 ml cyclohexane. The reaction mixture was exposed to microwave radiation (600W) for 10-15 min with refluxing and removing water. The reaction mixture was cooled and extracted with EtOAc (3x50 ml). The organic layer was washed with water until the organic phase was colorless and dried over anhyd MgSO4. Dissolvent was evaporated by vacuum distillation. Compound 2c was crystallized with ethanol and light petroleum until the light green crystal was obtained. The other crude products were separated under reduced pressure.
96%Chromat. With 3H(1+)*O40SiW12(4-)*C21H22O3PS(1+); In cyclohexane; for 1.5h;Dean-Stark; Reflux; General procedure: The mixture of aldehyde or ketone (0.1 mol), diol (0.1 mol), cyclohexane (10 mL) and the pseudo-IL (0.05 g) was magnetically stirred in a 50-mL three-necked flask. A Dean?Stark apparatus was used to remove the water continuously from the reaction mixture. The reaction was monitored by GC analysis with small samples from reaction mixture at half-an-hour intervals. On completion, the IL was separated automatically from the reaction system by cooling, which made the catalyst recovery quite simple.

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  • [ 37086-84-3 ]
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  • [ 33106-26-2 ]
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  • 11
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  • 12
  • [ 57-55-6 ]
  • [ 103-67-3 ]
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  • 13
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  • [ 6065-71-0 ]
  • [ 6065-70-9 ]
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  • 17
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  • [ 37086-84-3 ]
  • 18
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  • [ 219556-66-8 ]
  • benzoic acid 2-azido-1-methyl-ethyl ester [ No CAS ]
  • 19
  • [ 2568-25-4 ]
  • [ 6832-16-2 ]
  • methyl 3-phenyl-5-methyl-1,4-dioxane-2-caboxylate [ No CAS ]
  • methyl 3-phenyl-5-methyl-1,4-dioxane-2-caboxylate [ No CAS ]
  • 20
  • [ 2568-25-4 ]
  • [ 98-86-2 ]
  • 3-(2-hydroxy-1-methyl-ethoxy)-1,3-diphenyl-propan-1-one [ No CAS ]
  • 23
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  • [ 60011-15-6 ]
  • 24
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  • [ 27607-77-8 ]
  • [ 128733-20-0 ]
  • [ 128733-19-7 ]
  • 25
  • [ 2568-25-4 ]
  • [ 27607-77-8 ]
  • [ 122-52-1 ]
  • C17H31O5PSi [ No CAS ]
  • C17H31O5PSi [ No CAS ]
  • 26
  • [ 2568-25-4 ]
  • [ 79271-56-0 ]
  • [ 128733-21-1 ]
 

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