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[ CAS No. 216299-72-8 ] {[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| 216299-72-8
Chemical Structure| 216299-72-8
Structure of 216299-72-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 216299-72-8 ]

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Product Details of [ 216299-72-8 ]

CAS No. :216299-72-8 MDL No. :MFCD11111918
Formula : C9H13F6N3O4S2 Boiling Point : -
Linear Structure Formula :CH2C4H6N2C2H5·N(CF3SO2)2 InChI Key :CDWUIWLQQDTHRA-UHFFFAOYSA-N
M.W : 405.34 Pubchem ID :12040508
Synonyms :

Calculated chemistry of [ 216299-72-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.3
TPSA : 93.85 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 6.46
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.113 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (Ali) : -3.9
Solubility : 0.0512 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.13
Solubility : 30.1 mg/ml ; 0.0743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 216299-72-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P264-P270-P273-P280-P301+P310-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P322-P361-P363-P391-P405-P501 UN#:2922
Hazard Statements:H301+H311-H314-H411 Packing Group:
GHS Pictogram:
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