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[ CAS No. 121239-75-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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| 121239-75-6
Chemical Structure| 121239-75-6
Structure of 121239-75-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 121239-75-6 ]

CAS No. :121239-75-6 MDL No. :MFCD08275318
Formula : C20H26F6IOSb Boiling Point : -
Linear Structure Formula :- InChI Key :QBOTYWKRKSTVOV-UHFFFAOYSA-H
M.W : 645.07 Pubchem ID :21889414
Synonyms :

Calculated chemistry of [ 121239-75-6 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 111.09
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 11.06
Log Po/w (WLOGP) : 7.6
Log Po/w (MLOGP) : 6.67
Log Po/w (SILICOS-IT) : 6.91
Consensus Log Po/w : 6.45

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.45
Solubility : 0.0000000227 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -11.22
Solubility : 0.0000000039 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -8.74
Solubility : 0.00000117 mg/ml ; 0.0000000018 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.87

Safety of [ 121239-75-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P273-P270-P271-P264-P391-P301+P310+P330-P304+P340+P311-P403+P233-P405 UN#:3467
Hazard Statements:H301+H331-H411 Packing Group:
GHS Pictogram:
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Historical Records

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Chemical Structure| 121239-74-5

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(4-(Octyloxy)phenyl)(phenyl)iodonium

Reason: Free-salt