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[ CAS No. 85963-50-4 ] {[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 85963-50-4
Chemical Structure| 85963-50-4
Chemical Structure| 85963-50-4
Structure of 85963-50-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85963-50-4 ]

CAS No. :85963-50-4 MDL No. :MFCD02689998
Formula : C9H10F3N Boiling Point : -
Linear Structure Formula :- InChI Key :VESAIDYCLWTAAV-UHFFFAOYSA-N
M.W : 189.18 Pubchem ID :4962181
Synonyms :

Calculated chemistry of [ 85963-50-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.01
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.369 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.64 mg/ml ; 0.00338 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0135 mg/ml ; 0.0000713 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 85963-50-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2735
Hazard Statements:H302-H335-H314-H227 Packing Group:
GHS Pictogram:
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