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[ CAS No. 707-37-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 707-37-9
Chemical Structure| 707-37-9
Structure of 707-37-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 707-37-9 ]

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Product Details of [ 707-37-9 ]

CAS No. :707-37-9 MDL No. :MFCD00074775
Formula : C12H20O Boiling Point : -
Linear Structure Formula :- InChI Key :LBWCITVBZLTEKW-UHFFFAOYSA-N
M.W : 180.29 Pubchem ID :265793
Synonyms :

Calculated chemistry of [ 707-37-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
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 : 54.14
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.117 mg/ml ; 0.000649 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0404 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.471 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.89

Safety of [ 707-37-9 ]

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

Application In Synthesis of [ 707-37-9 ]

* 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 [ 707-37-9 ]

[ 707-37-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 702-79-4 ]
  • [ 707-37-9 ]
YieldReaction ConditionsOperation in experiment
48.7%Chromat. With ozone; In dichloromethane; at 2 - 10℃; for 10h; Into a 300 mL round bottom flask, 3.28 g of DMA and 240 mL of dichloromethane were placed, a stirrer was put, and stirring was carried out using a magnetic stirrer.The flask was equipped with a thermometer and a glass gas introduction pipe, and the gas was passed through a cooling pipe, passed through a water trap, an ozone decomposition column, and exhausted. Cooling was carried out in the range of 2 to 10 C., and reaction was carried out while blowing ozone-containing gas through a glass tube.Conditions of the ozone generator are as follows. Ozone generator IO-4-2 made by Japan Ozone is flowed with oxygen at 6 L / h, the discharge voltage is 60 V, the discharge current is 2.5 A, and the concentration of the ozone-containing gas is measured Although it corresponds to DMA, it corresponds to a condition to distribute a large excess of ozone.A small amount of sampling was carried out every hour after starting the reaction, and the reaction was continued while tracking the composition change by GC-FID analysis.When 10 hours passed, DMA was 40.2 area% by area percentage method, DMAO was 47.8 area%, DMAD was 1.9 area%, with respect to the sum of peak areas other than acetic acid used as a solvent.When <strong>[702-79-4]1,3-dimethyladamantane</strong> was oxidized with ozone in dichloromethane solvent, the reaction was difficult to proceed.Google Translate for Business:Translator ToolkitWebsite TranslatorGlobal Mark
Take 50g of <strong>[702-79-4]1,3-dimethyl adamantane</strong> into a three-neck bottle, Add 100ml of 1,2-dichloroethane, 53.5 g of bromine was added dropwise at room temperature. After the dropwise addition, the reaction solution was heated to 40 C for 2 hours. Add 80ml of water in one time, heat to 80 C and cool to room temperature during the reaction. Phase,The organic phase was washed with 5% sodium bisulfite. Wash with saturated sodium chloride solution, dry, A solution of 3,5-dimethyl-1-adamantanol in 1,2-dichloroethane was obtained by filtration.
  • 2
  • [ 707-37-9 ]
  • [ 702-79-4 ]
  • [ 33670-21-2 ]
  • [ 33794-98-8 ]
  • 3
  • [ 702-79-4 ]
  • [ 707-37-9 ]
  • [ 10347-01-0 ]
YieldReaction ConditionsOperation in experiment
7.3%Chromat.; 68.4%Chromat. With N-hydroxyphthalimide; cobalt(II) acetate; ozone; acetic acid; at 38 - 46℃; for 8h; In a 100 mL round bottom flask, 12.9 g of DMA, 0.12 g of cobalt (II) acetate tetrahydrate, 1.02 g of NHPI and 52.45 g of acetic acid were charged, a stirrer was placed, and stirred Was carried out.The flask was equipped with a thermometer and a glass gas introduction pipe, and the gas was passed through a cooling pipe, passed through a water trap, an ozone decomposition column, and exhausted.Heating to 40 C. was carried out and a reaction was carried out while maintaining the temperature in the range of 38 to 46 C. while blowing ozone-containing gas containing ozone equivalent to 4.9 g / h through a glass tube.A small amount of sampling was carried out at the time when 2, 4, 6, 8 hours passed since the start of the reaction, and the reaction was continued while tracking the composition change by GC-FID analysis.After 8 hours, DMAO was 7.3 area% by area percentage method, DMAD was 68.4 area%, and DMA was not detected with respect to the sum of peak areas other than acetic acid used for solvent.
50.1%Chromat.; 21%Chromat. With ozone; acetic acid; at 10 - 20℃; for 15h; The same procedure as in Comparative Example 1 was carried out except that 130 mL of acetic acid containing 50% of water was charged as a solvent and the reaction was carried out while maintaining the reaction temperature in the range of 10 to 20 C.After 5, 10, and 15 hours from the start of the reaction, a small amount of sampling was carried out and the reaction was continued while tracking the composition change by GC-FID analysis.When 15 hours passed, DMA was 0.7 area% by area percentage method, DMAO was 50.1 area%, DMAD was 21.0 area%, with respect to the sum of peak areas other than acetic acid used for the solvent.
  • 4
  • [ 702-79-4 ]
  • [ 33794-98-8 ]
  • [ 707-37-9 ]
  • [ 10347-01-0 ]
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