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[ CAS No. 327-74-2 ] {[proInfo.proName]}

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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| 327-74-2
Chemical Structure| 327-74-2
Structure of 327-74-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 327-74-2 ]

CAS No. :327-74-2 MDL No. :MFCD00275473
Formula : C8H5F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MWLZJOBGDXBMBP-UHFFFAOYSA-N
M.W : 186.13 Pubchem ID :2779488
Synonyms :

Calculated chemistry of [ 327-74-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.56
TPSA : 49.81 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 3.32
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.694 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.58 mg/ml ; 0.00311 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.181 mg/ml ; 0.000973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 327-74-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338-P311 UN#:3439
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:
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