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[ CAS No. 406-94-0 ] (E)-4,4,4-Trifluorobut-2-enoic acid

Cat. No.: A1149514
HazMat Fee +

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| 406-94-0
Chemical Structure| 406-94-0
Structure of 406-94-0 * Storage: Sealed in dry,2-8°C

Quality Control of [ 406-94-0 ]

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Product Details of [ 406-94-0 ]

CAS No. :406-94-0 MDL No. :MFCD02181180
Formula : C4H3F3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QZBAYURFHCTXOJ-OWOJBTEDSA-N
M.W : 140.06 Pubchem ID :5709614
Synonyms :

Calculated chemistry of [ 406-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 22.83
TPSA : 37.3 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.29
Solubility : 7.21 mg/ml ; 0.0515 mol/l
Class : Very soluble
Log S (Ali) : -1.51
Solubility : 4.36 mg/ml ; 0.0311 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.2
Solubility : 87.8 mg/ml ; 0.627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 406-94-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:
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