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Chemical Structure| 106-86-5 Chemical Structure| 106-86-5

Structure of 106-86-5

Chemical Structure| 106-86-5

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CAS No.: 106-86-5

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Product Details of [ 106-86-5 ]

CAS No. :106-86-5
Formula : C8H12O
M.W : 124.18
SMILES Code : C=CC1CC2OC2CC1
MDL No. :MFCD00022356
InChI Key :SLJFKNONPLNAPF-UHFFFAOYSA-N
Pubchem ID :7832

Safety of [ 106-86-5 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338
Class:3
UN#:3271
Packing Group:Ⅲ

Computational Chemistry of [ 106-86-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 0
Fraction Csp3 0.75
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 36.95
TPSA ?

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

12.53 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.25
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

2.08
Log Po/w (WLOGP)?

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

1.74
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.

1.68
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

2.31
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.01

Water Solubility

Log S (ESOL):?

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

-1.85
Solubility 1.74 mg/ml ; 0.014 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.97
Solubility 1.32 mg/ml ; 0.0106 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

-0.99
Solubility 12.7 mg/ml ; 0.102 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.

-5.58 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

 2.0
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

2.0 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)

 3.06

Application In Synthesis of [ 106-86-5 ]

* 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 [ 106-86-5 ]

[ 106-86-5 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 106-86-5 ]
  • [ 143-07-7 ]
  • (+/-)-2<i>t</i>-lauroyloxy-4ξ-vinyl-cyclohexan-<i>r</i>-ol [ No CAS ]
  • 2
  • [ 106-86-5 ]
  • [ 10194-04-4 ]
  • 3
  • [ 106-86-5 ]
  • [ 10217-34-2 ]
  • 5
  • [ 106-86-5 ]
  • (+/-)-2<i>t</i>-ethoxy-4ξ-vinyl-cyclohexan-<i>r</i>-ol [ No CAS ]
  • 6
  • [ 79-21-0 ]
  • [ 100-40-3 ]
  • [ 106-86-5 ]
  • 7
  • [ 100-40-3 ]
  • [ 106-86-5 ]
YieldReaction ConditionsOperation in experiment
Ca. 95% With tert.-butylhydroperoxide; at 79.84℃;Green chemistry; General procedure: Fig. 1 shows reaction scheme for alkene epoxidation. Epoxi-dation of 1-hexene and 4-vinyl-1-cyclohexene with TBHP as anoxidant in the presence of polymer supported catalyst was car-ried out in a jacketed four necked glass reactor of 0.25 L capacity.The batch reactor was equipped with agitator, condenser, digitalthermocouple and water bath. Known quantities of alkene andTBHP were weighed out and introduced into the reactor vessel(no cosolvent was added). Feed mole ratio (FMR) of alkene toTBHP of 1:1-10:1 was selected for charging the reactor. Agita-tion was started at the desired rate, i.e. between 300 and 600 rpmand heating to the reaction mixture was supplied through waterbath via the reactor jacket and monitored by a digital thermo-couple. The temperature of the reaction mixture was allowed toreach the desired value, i.e. 323-353 K and was maintained inthe range of ±0.5 K throughout the batch experiment. A knownamount of catalyst (0.15-0.6 mol% Mo) was weighed and addedinto the reactor when the reaction mixture achieved a constantdesired temperature. The time at which the catalyst was addedwas noted as zero time and a sample was withdrawn, which wasnoted as t = 0. The samples were taken at specific time intervalsand were analysed by Shimadzu GC-2014 gas chromatography(GC). Both PBI.Mo and Ps.AMP.Mo catalysed epoxidations of 1-hexene and 4-vinyl-1-cyclohexene have found to be selective inthe formation of respective epoxides i.e. 1,2-epoxyhexane and4-vinyl-1-cyclohexane 1,2-epoxide. The GC analysis of the reac-tion mixture showed no evidence of either terminal or diepoxidesproducts. Batch experimental results are discussed in Section 3 indetail.
92% (1) To 1000 ml three-mouth flask is added in 105 g 4 - vinyl cyclohexene, 305 g toluene, 113 g acetic anhydride and 10 g sodium acetate, under stirring cooling to 5 C -15 C;(2) Then starting to drop the 100 g 45% hydrogen peroxide, control drop acceleration reaction system temperature is maintained not more than 25 C, about 1.5 hours after the completion of the dropping, after dropping reaction 6 hours;(3) In the system is slowly added 35 g of the commercially available 50% liquid alkali to adjust the pH to 10 - 12, stirring 5 minutes left standstill phase-splitting, separating the upper organic phase;(4) Add 60 g 10% sodium sulfite aqueous solution, stirring 5 minutes left standstill phase-splitting, separating the upper organic phase (pH=10 - 12, starch potassium iodide paper display no peroxide residual), desolution recovery toluene to get the crude product;(5) The crude product of rectification and purification, charge purity of 99% or more fraction 92 g, product yield is up to 92%, the selectivity 99%.
References: [1]RSC Advances,2014,vol. 4,p. 32054 - 32062.
[2]Applied Catalysis A: General,2013,vol. 466,p. 142 - 152.
[3]Journal of the American Chemical Society,2009,vol. 131,p. 12890 - 12891.
[4]Patent: CN108101868,2018,A .Location in patent: Paragraph 0027-0068.
[5]Journal of the Chemical Society. Perkin transactions I,1997,p. 3115 - 3116.
[6]ChemCatChem,2014,vol. 6,p. 2327 - 2332.
[7]Journal of Organic Chemistry,1999,vol. 64,p. 2966 - 2968.
[8]Tetrahedron Letters,1992,vol. 33,p. 6827 - 6830.
[9]Petroleum Chemistry,2006,vol. 46,p. 25 - 27.
[10]Journal of Organic Chemistry,1991,vol. 56,p. 469 - 471.
[11]Chemistry - A European Journal,2017,vol. 23,p. 4096 - 4107.
[12]Journal fur praktische Chemie (Leipzig 1954),1983,vol. 325,p. 893 - 900.
[13]Journal of the American Chemical Society,1959,vol. 81,p. 3350,3352.
[14]Journal of the American Chemical Society,1959,vol. 81,p. 3350,3352.
[15]Patent: US2687406,1951, .
[16]Patent: US2714602,1950, .
[17]Journal of Organic Chemistry,1988,vol. 53,p. 3587 - 3593.
[18]Journal of Organic Chemistry,1993,vol. 58,p. 6421 - 6425.
[19]Journal of Organic Chemistry,1988,vol. 53,p. 3587 - 3593.
[20]Organic Letters,2008,vol. 10,p. 2291 - 2294.
[21]Chemistry - A European Journal,2008,vol. 14,p. 7988 - 7996.
[22]Australian Journal of Chemistry,2009,vol. 62,p. 739 - 746.
[23]Inorganic Chemistry,2010,vol. 49,p. 7072 - 7079.
[24]Advanced Synthesis and Catalysis,2011,vol. 353,p. 231 - 238.
[25]Inorganic Chemistry,2012,vol. 51,p. 2725 - 2727.
[26]Journal of Molecular Catalysis A: Chemical,2013,vol. 370,p. 64 - 76.
[27]Inorganic Chemistry,2013,vol. 52,p. 5077 - 5087.
[28]Inorganic Chemistry,2013,vol. 52,p. 5814 - 5823.
[29]Organic Process Research and Development,2006,vol. 10,p. 876 - 880.
[30]Dalton Transactions,2014,vol. 43,p. 9916 - 9923.
[31]Dalton Transactions,2015,vol. 44,p. 17529 - 17543.
[32]European Journal of Inorganic Chemistry,2019,vol. 2019,p. 2124 - 2133.
  • 8
  • [ 106-86-5 ]
  • [ 31646-64-7 ]
YieldReaction ConditionsOperation in experiment
> 95% With water; at 20℃; for 5h;Conversion of starting material; A 250 ml slurry reactor was loaded with the catalyst (25 g; 16 wt %), deionized water (100 g; 5.55 mol) and 4-vinylcyclohexene-1,2-epoxide (75 g; 0.6 mol). The mixture was vigorously stirred at ambient condition for 5 hours. An end of run sample was taken for analysis by NMR. The conversion of epoxide (compound 1) was >99%, and the yield of diol (compound 2) was >95%.
> 95% With water;Amberlyst 15 resin; at 20℃; for 24h;Conversion of starting material; 63.86 g. VCHO (0.5 mol) was added in a beaker containing 90 g. D.I. water (5 mol) and 30 g. Amberlyst 15 catalyst. The mixture was stirred at room temperature for 24 hrs. The conversion was >99%, and the yield was >95%.
85% With hydrogenchloride; at 20℃; Scheme 3. Metathesis reaction failed to synthesize the target compound.We first attempted the synthesis of a two carbon linker target compound 1 (Scheme 3) by olefin metathesis. In this attempt, we started from the commercial available epoxide (compound72, Scheme 3) which when treated with conc HC1 afforded diol (compound 3, Scheme3) in 85% yield. Tris(cetylpyridinium) 12-tungstophosphate (CWP) catalyzed oxidation of compound 3, Scheme 3, with H202 gave ethylene hexanedioic acid compound 4, Scheme3, in 60% yield. Chlorination of compound 4, Scheme3, with oxalyl chloride and subsequently methylation afforded the dimethyl ester (compound 5, Scheme 3) in 70% yield. Cyclization of compound 5, Scheme3, with acetamidine and potassium tertbutoxide in DMF provided ethylene cyclopenta[d]pyrimidine (compound 6, Scheme 3) in 50% yield. Different conditions including Grubbs j22 and jj23 failed to provide metathesis of compound 6, Scheme3, with 4- methoxycarbonyl styrene. These failures were probably due to the conjugated olefin with the phenyl ring in styrene.
With water;perchloric acid; In tetrahydrofuran; at 0 - 20℃; for 3h; A 1-liter three-neck round flask equipped with a mechanical stirrer, thermometer, and a dropping funnel was charged with 600 mL tetrahydrofuran (THF). 52 mL. VCHO (0.4 mol) was added into the flask. The solution was cooled down to 0 C. in an ice-bath. 22.96 g. perchloric acid (70%) was dissolved in 80 mL D.I. water, and added into the solution dropwise during a period of one hour. The solution temperature was controlled at below 5 C. After the addition of perchloric acid, the ice-bath was removed, and the solution was stirred for 2 hrs at room temperature. Then, 28-g. potassium carbonate in 40 mL water was added to neutralize perchloric acid. The mixture was roto-vaporated to remove some THF. The residue was extracted with ether. After drying the ether solution with anhydrous potassium sulfate, the ether solvent was removed by rotovap. The crude VCHD was distilled at a reduced pressure. VCHD product was collected at 99-106 C. under 0.05 mm Hg. pressure.

  • 9
  • [ 106-86-5 ]
  • [ 31646-64-7 ]
  • [ 83185-49-3 ]
  • [ 83185-50-6 ]
  • 10
  • [ 106-86-5 ]
  • 3-amino-4-hydroxy-1-vinylcyclohexane [ No CAS ]
  • 4-amino-3-hydroxy-1-vinylcyclohexane [ No CAS ]
  • 11
  • [ 632-21-3 ]
  • [ 100-40-3 ]
  • [ 106-87-6 ]
  • [ 106-86-5 ]
  • [ 5116-65-4 ]
  • [ 78950-58-0 ]
  • 12
  • [ 100-40-3 ]
  • [ 106-87-6 ]
  • [ 106-86-5 ]
  • [ 5116-65-4 ]
  • 13
  • [ 100-40-3 ]
  • [ 106-86-5 ]
  • [ 5116-65-4 ]
  • [ 31646-64-7 ]
  • 15
  • [ 100-40-3 ]
  • [ 106-86-5 ]
  • [ 5537-04-2 ]
  • [ 88301-28-4 ]
  • [ 64248-92-6 ]
  • [ 64248-92-6 ]
  • [ 88301-29-5 ]
  • 16
  • [ 100-40-3 ]
  • [ 106-86-5 ]
  • [ 24779-55-3 ]
  • [ 24779-57-5 ]
  • [ 3736-26-3 ]
  • [ 24779-56-4 ]
  • [ 24779-56-4 ]
  • 17
  • [ 100-40-3 ]
  • [ 64-19-7 ]
  • [ 106-86-5 ]
  • [ 31646-64-7 ]
  • 4-vinylcyclohexanediol-1,2 monoacetate [ No CAS ]
  • 24
  • (+-)-4-vinyl-hexene [ No CAS ]
  • [ 106-86-5 ]
  • 25
  • [ 106-86-5 ]
  • [ 100-41-4 ]
  • 26
  • [ 106-86-5 ]
  • 4-vinyl cyclohexene dioxide [ No CAS ]
  • 28
  • [ 106-86-5 ]
  • [ 95-54-5 ]
  • 2-vinyl-1,2,3,4-tetrahydro-phenazine [ No CAS ]
  • 29
  • [ 106-86-5 ]
  • [ 1187-42-4 ]
  • 6-vinyl-5,6,7,8-tetrahydro-quinoxaline-2,3-dicarbonitrile [ No CAS ]
  • 30
  • [ 106-86-5 ]
  • [ 108-24-7 ]
  • [ 66224-66-6 ]
  • (1RS,2RS,4SR)-2-(6-amino-9H-purin-9-yl)-4-vinylcyclohexyl acetate [ No CAS ]
  • (1RS,2RS,5SR)-2-(6-amino-9H-purin-9-yl)-5-vinylcyclohexyl acetate [ No CAS ]
  • 31
  • [ 106-86-5 ]
  • [ 98-88-4 ]
  • [ 65-71-4 ]
  • (1RS,2RS,4SR)-2-[5-methyl-2,4-dioxo-3,4-dihydroxypyrimidin-1(2H)-yl]-4-vinylcyclohexyl benzoate [ No CAS ]
  • (1RS,2RS,5SR)-2-[5-methyl-2,4-dioxo-3,4-dihydroxypyrimidin-1(2H)-yl]-5-vinylcyclohexyl benzoate [ No CAS ]
  • 32
  • [ 106-86-5 ]
  • [ 65-71-4 ]
  • 1-[(1RS,2RS,4SR)-2-hydroxy-4-vinylcyclohexyl]-5-methylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 1-[(1RS,2RS,5SR)-2-hydroxy-5-vinylcyclohexyl]-5-methylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 33
  • [ 106-86-5 ]
  • [ 66224-66-6 ]
  • (1RS,2RS,4SR)-2-(6-amino-9H-purin-9-yl)-4-vinylcyclohexanol [ No CAS ]
  • (1RS,2RS,5SR)-2-(6-amino-9H-purin-9-yl)-5-vinylcyclohexanol [ No CAS ]
 

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