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[ CAS No. 144851-61-6 ] {[proInfo.proName]}

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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| 144851-61-6
Chemical Structure| 144851-61-6
Structure of 144851-61-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 144851-61-6 ]

CAS No. :144851-61-6 MDL No. :MFCD00061242
Formula : C7H5F4N Boiling Point : No data available
Linear Structure Formula :- InChI Key :CQSFHEFEKDRLKE-UHFFFAOYSA-N
M.W : 179.11 Pubchem ID :518959
Synonyms :

Calculated chemistry of [ 144851-61-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.81
TPSA : 26.02 ?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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.55
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) : -2.66
Solubility : 0.392 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.694 mg/ml ; 0.00388 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.112 mg/ml ; 0.000628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 144851-61-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P280-P305+P351+P338 UN#:1993
Hazard Statements:H225-H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:
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