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[ CAS No. 1780542-36-0 ]

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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
Excepted Quantity Free
Inaccessible (Haz class 6.1), Domestic USD 41.00
Inaccessible (Haz class 6.1), International USD 64.00
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 83.00
Accessible (Haz class 3, 4, 5 or 8), International USD 133.00
3d Animation Molecule Structure of 1780542-36-0
Chemical Structure| 1780542-36-0
Chemical Structure| 1780542-36-0
Structure of 1780542-36-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1780542-36-0 ]

CAS No. :1780542-36-0 MDL No. :MFCD28539787
Formula : C9H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :162.16 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 1780542-36-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.11
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.617 mg/ml ; 0.0038 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 1.84 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0398 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 1780542-36-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:
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