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[ CAS No. 694-82-6 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 694-82-6
Chemical Structure| 694-82-6
Structure of 694-82-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 694-82-6 ]

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Product Citations

Product Details of [ 694-82-6 ]

CAS No. :694-82-6 MDL No. :MFCD01076476
Formula : C6H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :VQYOFTVCYSPHPG-UHFFFAOYSA-N
M.W : 116.13 Pubchem ID :11829404
Synonyms :

Calculated chemistry of [ 694-82-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.09
TPSA : 17.07 ?2

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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 5.37 mg/ml ; 0.0462 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 7.57 mg/ml ; 0.0652 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.43
Solubility : 4.31 mg/ml ; 0.0372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 694-82-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P501 UN#:3265
Hazard Statements:H227-H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 694-82-6 ]

* 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 [ 694-82-6 ]

[ 694-82-6 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1122-84-5 ]
  • [ 694-82-6 ]
  • 2
  • 2-fluoro-cyclohexanol [ No CAS ]
  • [ 694-82-6 ]
  • 3
  • [ 694-82-6 ]
  • trans-2-Fluor-6-brom-cyclohexanon [ No CAS ]
  • 5
  • [ 29923-57-7 ]
  • [ 694-82-6 ]
  • 6
  • [ 108-94-1 ]
  • [ 694-82-6 ]
YieldReaction ConditionsOperation in experiment
With Selectfluor; In acetonitrile; at 80℃; for 24h;Inert atmosphere; To a solution of cyclohexanone (275 g, 2.80 mol) in ACN (2.75 L), under nitrogen, was added l-chloromethyl-4-fluoro-l,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) (1.09 kg, 3.08 mol). The resulting solution was stirred for 24 hours at 80C. The reaction was concentrated in vacuo, and the residue was dissolved in dichloromethane (2.00 L) and the insoluble materials were filtered off. The filtrate was washed with saturated aqueous NaHC03, dried over Na2S04, and concentrated in vacuo to afford an oil that was used as is in the next step.
  • 8
  • [ 76-09-5 ]
  • [ 694-82-6 ]
  • [ 129917-52-8 ]
  • 9
  • [ 6651-36-1 ]
  • [ 420-56-4 ]
  • [ 694-82-6 ]
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