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[ CAS No. 22179-78-8 ] {[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+
3d Animation Molecule Structure of 22179-78-8
Chemical Structure| 22179-78-8
Chemical Structure| 22179-78-8
Structure of 22179-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22179-78-8 ]

CAS No. :22179-78-8 MDL No. :MFCD00216571
Formula : C7H7FN2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 154.14 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 22179-78-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.49
TPSA : 56.11 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 1.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.58 mg/ml ; 0.0232 mol/l
Class : Very soluble
Log S (Ali) : -1.66
Solubility : 3.35 mg/ml ; 0.0217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.906 mg/ml ; 0.00587 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 22179-78-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P273-P280-P301+P310-P305+P351+P338-P310-P501 UN#:2923
Hazard Statements:H301-H314-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22179-78-8 ]

* 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.

  • Upstream synthesis route of [ 22179-78-8 ]
  • Downstream synthetic route of [ 22179-78-8 ]

[ 22179-78-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22179-78-8 ]
  • [ 456-14-4 ]
Reference: [1] Synthetic Communications, 2011, vol. 41, # 15, p. 2195 - 2199
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