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[ CAS No. 18684-63-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18684-63-4
Chemical Structure| 18684-63-4
Chemical Structure| 18684-63-4
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Product Details of [ 18684-63-4 ]

CAS No. :18684-63-4 MDL No. :MFCD00218769
Formula : C8H14O Boiling Point : -
Linear Structure Formula :- InChI Key :BDNQWBJLWGNPAL-UHFFFAOYSA-N
M.W : 126.20 Pubchem ID :140410
Synonyms :

Calculated chemistry of [ 18684-63-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.5
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 1.68 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (Ali) : -2.04
Solubility : 1.15 mg/ml ; 0.0091 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.79
Solubility : 20.5 mg/ml ; 0.163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.09

Safety of [ 18684-63-4 ]

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 [ 18684-63-4 ]

* 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 [ 18684-63-4 ]

[ 18684-63-4 ] Synthesis Path-Downstream   1~58

  • 1
  • [ 18684-63-4 ]
  • [ 2716-23-6 ]
YieldReaction ConditionsOperation in experiment
87% With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In 1,1-dichloroethane; for 1.0h;Reflux; Preparation of bicyclo[2.2.2]octan-2-one (7) A mixture of bicyclo[2.2.2]octan-2-ol 6 (0.710 g, 5.72 mmol) and 1-hydroxy-1,2-benziodoxol-3H-one-1-oxide (2.40 g, 8.59 mmol) in dichloroethane (20 mL) was refluxed for 1 h, filtered through a pad of celite, washed with dichloromethane and concentrated to provide 7 (0.62 g, 87%) as a white solid. 1H NMR (400 MHz, CDCl3): delta 1.62 (2H, m), 1.70 (2H, m), 1.82 (4H, m), 2.15 (1H, m), 2.25 (3H, m)
  • 2
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  • 3
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  • [ 25354-89-6 ]
  • 5
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  • [ 108-24-7 ]
  • [ 51677-42-0 ]
  • 7
  • [ 280-33-1 ]
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  • 10
  • endo-Tricyclo<2.2.2.02,6>octanol-(3) [ No CAS ]
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  • 11
  • [ 621-59-0 ]
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  • [ 115898-78-7 ]
  • 12
  • [ 57392-44-6 ]
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  • [ 141340-67-2 ]
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  • [ 21246-85-5 ]
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  • [ 1965-38-4 ]
  • [ 64170-86-1 ]
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  • [ 124153-41-9 ]
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  • [ 1965-38-4 ]
  • [ 64170-86-1 ]
  • [ 20530-06-7 ]
  • 15
  • [ 124127-91-9 ]
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  • [ 124127-90-8 ]
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  • [ 124127-92-0 ]
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  • [ 1965-38-4 ]
  • [ 64170-86-1 ]
  • [ 20530-06-7 ]
  • 18
  • [ 280-33-1 ]
  • [ 76-05-1 ]
  • [ 20534-58-1 ]
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  • [ 5602-48-2 ]
  • 19
  • [ 85-44-9 ]
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  • [ 97620-48-9 ]
  • 20
  • [ 85-44-9 ]
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  • [ 40335-88-4 ]
  • 21
  • [ 85-44-9 ]
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  • [ 40335-87-3 ]
  • 22
  • [ 18684-63-4 ]
  • <Carbonyl-14C>phthalic anhydride [ No CAS ]
  • Carbonyl-14C-Bicyclo<2.2.2>octanyl-(2)-phthalat [ No CAS ]
  • 23
  • [ 18684-63-4 ]
  • [ 24480-99-7 ]
  • 24
  • [ 18684-63-4 ]
  • [ 18240-10-3 ]
  • 25
  • [ 19031-97-1 ]
  • [ 18684-63-4 ]
  • 26
  • [ 18684-63-4 ]
  • [ 528-76-7 ]
  • C14H16N2O5S [ No CAS ]
  • 27
  • Tricyclo<2.2.2.02,6>octanyl-(3)-p-nitro-benzoat [ No CAS ]
  • [ 18684-63-4 ]
  • 28
  • racem. exo-2-Norbornyl-carbinylamin [ No CAS ]
  • [ 18684-63-4 ]
  • 29
  • Toluene-4-sulfonic acid (1S,2aR,2bS,4aS)-(octahydro-cyclopropa[cd]pentalen-1-yl) ester [ No CAS ]
  • [ 18684-63-4 ]
  • 30
  • [ 18684-63-4 ]
  • [ 74-88-4 ]
  • (R)-2-Methoxy-bicyclo[2.2.2]octane [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% [2.2.2]oct-2-ene. Hydroboration of the bicyclic octene with borane-methyl sulfide (BMS) gave the bicyclic alcohol 11 in 70% yield.
70% Bicyclo[2.2.2]octan-2-ol (11). Hydroboration of commercially available bicyclo[2.2.2]oct-2-ene was accomplished by reacting 1 equivalent of the octene with 0.37 equivalent of borane-methyl sulfide complex and 1.1 equivalent of hydrogen peroxide in anhydrous ethyl ether. The pure alcohol, as white crystals, was recovered in 70% yield after vacuum sublimation. mp 215 C.
  • 33
  • (+-)-bicyclo<2.2.2>oct-5-ene-2<i>endo</i>-ol [ No CAS ]
  • [ 18684-63-4 ]
  • 34
  • bicyclo<2.2.2>octanone-(2) [ No CAS ]
  • [ 18684-63-4 ]
  • 36
  • [ 18684-63-4 ]
  • [ 115897-78-4 ]
  • 37
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  • [ 115897-80-8 ]
  • 38
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  • [ 115897-79-5 ]
  • 40
  • [ 23392-00-9 ]
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  • 42
  • [ 124153-38-4 ]
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  • 43
  • [ 124127-83-9 ]
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  • 44
  • [ 20530-08-9 ]
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  • 45
  • [ 40590-77-0 ]
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  • 46
  • [ 18684-63-4 ]
  • [ 40335-86-2 ]
  • 47
  • [ 18684-63-4 ]
  • (+)-Bicyclo<2.2.2>octyl-(2)-4-brom-benzolsulfonat [ No CAS ]
  • 48
  • [ 23735-46-8 ]
  • [ 18684-63-4 ]
  • 49
  • [ 3725-33-5 ]
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  • 50
  • [ 83153-13-3 ]
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  • 51
  • [ 621-59-0 ]
  • [ 18684-63-4 ]
  • [ 1972-28-7 ]
  • [ 115898-78-7 ]
YieldReaction ConditionsOperation in experiment
3.32 g (32%) With triphenylphosphine; In tetrahydrofuran; 3-(bicyclo-[2.2.2]oct-2-yloxy)-4-Methoxybenzaldehyde Bicyclo[2.2.2]-2-octanol (5.00 g, 40 mmol), isovanillin (6.09 g, 40 mmol) and triphenylphosphine (13.1 g, 50 mmol) are dissolved in dry tetrahydrofuran. To this reaction mixture is added dropwise diethylazodicarboxylate (8.71 g, 50 mmol). The reaction is stirred for 1 hour at room temperature and is refluxed for 80 hours. The reaction mixture was cooled and concentrated in vacuo and the residue is mashed 3*150 ml of ether to remove the desired material from the triphenylphosphine oxide. The combined ethereal layers are washed with 2*100 ml H2 O, 2*100 ml 2N NaOH solution, 2*100 ml H2 O and 2*100 ml brine. The organics are dried, filtered and concentrated in vacuo. The compound is purified by flash silica gel (32-80 mesh) chromatography with 20% ethyl acetate/hexane. The appropriate fractions are concentrated in vacuo to yield 3.32 g (32%) of product as a viscous oil. 1 H NMR (250 MHz, CDCl3): delta 7.4 (dd, 1H, J=8.5 Hz, J=1.5 Hz), 7.35 (d, 1H, J=1.5 Hz), 6.95 (d, 1H, J=8.5 Hz), 4.52 (m, 1H), 3.91 (s, 3H), 2.2-1.3 (m, 12H). 13 C NMR (63 MHz, CDCl3): delta 190.9, 155.7, 147.9, 129.97, 126.2, 112.6, 110.9, 77.5, 56.1, 34.74, 28.18, 25.25, 24.55, 23.29, 22.78, 19.09 (16 lines).
  • 52
  • [ 931-64-6 ]
  • [ 7722-84-1 ]
  • bicyclooctanol [ No CAS ]
  • [ 18684-63-4 ]
YieldReaction ConditionsOperation in experiment
19.27 g (83%) With sodium hydroxide; In tetrahydrofuran; PREPARATION F Bicyclo[2.2.2]octan-2-ol Bicyclo[2.2.2]-2-octene (20 g, 185 mmol) is dissolved in 100 ml of dry tetrahydrofuran and cooled to 0 C. To this is added borane-tetrahydrofuran complex (200 mmol) dropwise as a 1M solution in tetrahydrofuran. The reaction is warmed slowly to room temperature where it is stirred for 1 hour. The reaction is quenched slowly with 50 ml of 2N NaOH solution and 10 ml of 30% H2 O2 and is warmed to 50 C. for 1 hour. The solution is diluted with 500 ml ethyl ether. The aqueous layer is saturated with NaCl and extracted with 100 ml ether. The organics are washed with 1*100 ml saturated sodium bisulfite solution, 1*100 ml water and 1*100 brine. The ethereal layer is dried with anhydrous Na2 SO4, filtered and concentrated in vacuo to yield 19.27 g (83%) of the bicyclooctanol as a white solid. MP: 210-212 C. 1 H NMR (90 MH2, CDCl3): delta 3.93 (m, 1H), 2.5 (bs, 1H), 2.3-1.0 (m, 12H).
  • 53
  • [ 1165952-91-9 ]
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  • 54
  • [ 38258-93-4 ]
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  • 55
  • [ 6962-73-8 ]
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  • [ 1024005-83-1 ]
  • 57
  • [ 18684-63-4 ]
  • [ 1350295-08-7 ]
  • 58
  • [ 2220-40-8 ]
  • [ 18684-63-4 ]
YieldReaction ConditionsOperation in experiment
86% With hydrogen;5%-palladium/activated carbon; In methanol; at 20.0℃; under 1551.49 Torr; for 1.0h; Preparation of bicyclo[2.2.2]octan-2-ol (6) A mixture of bicyclo[2.2.2]oct-5-en-2-one 5 (0.820 g, 6.56 mmol) and Pd/C (5%, 0.30 g) in MeOH (100 mL) was hydrogenated under 30 psi at room temperature for 1 h. The mixture was filtered through a pad of celite and concentrated to provide 6 (0.71 g, 86%) as a colorless oil. 1H NMR (400 MHz, CDCl3): delta 1.61 (2H, m), 1.71 (2H, m), 1.82 (4H, m), 2.15 (1H, m), 2.25 (3H, m), 3.49 (1H, d, J=4.8 Hz)
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