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[ CAS No. 349-60-0 ] {[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| 349-60-0
Chemical Structure| 349-60-0
Structure of 349-60-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 349-60-0 ]

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Product Details of [ 349-60-0 ]

CAS No. :349-60-0 MDL No. :MFCD00728736
Formula : C9H6F6O Boiling Point : No data available
Linear Structure Formula :- InChI Key :HQZFGUOTUIHWLR-UHFFFAOYSA-N
M.W : 244.13 Pubchem ID :2737804
Synonyms :

Calculated chemistry of [ 349-60-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.94
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 4.22
Log Po/w (WLOGP) : 6.04
Log Po/w (MLOGP) : 3.87
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 4.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.09
Solubility : 0.0198 mg/ml ; 0.000081 mol/l
Class : Moderately soluble
Log S (Ali) : -4.12
Solubility : 0.0183 mg/ml ; 0.0000751 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0121 mg/ml ; 0.0000497 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 349-60-0 ]

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

Application In Synthesis of [ 349-60-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 349-60-0 ]
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