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[ CAS No. 1261647-51-1 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 1261647-51-1
Chemical Structure| 1261647-51-1
Chemical Structure| 1261647-51-1
Structure of 1261647-51-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1261647-51-1 ]

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Product Details of [ 1261647-51-1 ]

CAS No. :1261647-51-1 MDL No. :MFCD18396819
Formula : C7H4F3I Boiling Point : -
Linear Structure Formula :- InChI Key :PSZURVRASXVMPK-UHFFFAOYSA-N
M.W : 272.01 Pubchem ID :124219949
Synonyms :

Calculated chemistry of [ 1261647-51-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.19
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 4.51
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0315 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.295 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0159 mg/ml ; 0.0000585 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.97

Safety of [ 1261647-51-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:1760
Hazard Statements:H302-H312-H315-H318-H332-H335 Packing Group:
GHS Pictogram:
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