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

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Cat. No.: {[proInfo.prAm]}
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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 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:
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 ]
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