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[ CAS No. 852527-50-5 ] {[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| 852527-50-5
Chemical Structure| 852527-50-5
Structure of 852527-50-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 852527-50-5 ]

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Product Details of [ 852527-50-5 ]

CAS No. :852527-50-5 MDL No. :MFCD09265202
Formula : C11H9F13INO Boiling Point : -
Linear Structure Formula :- InChI Key :SAQMTNGZQLPXJU-UHFFFAOYSA-N
M.W : 545.08 Pubchem ID :11387213
Synonyms :

Calculated chemistry of [ 852527-50-5 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 11
Num. H-bond acceptors : 14.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.85
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 5.4
Log Po/w (WLOGP) : 10.52
Log Po/w (MLOGP) : 4.61
Log Po/w (SILICOS-IT) : 6.5
Consensus Log Po/w : 5.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.9
Solubility : 0.000693 mg/ml ; 0.00000127 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.000935 mg/ml ; 0.00000171 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.14
Solubility : 0.000395 mg/ml ; 0.000000724 mol/l
Class : Poorly soluble

Medicinal Chemistry

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

Safety of [ 852527-50-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 UN#:1759
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:
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