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[ CAS No. 657-64-7 ] {[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 657-64-7
Chemical Structure| 657-64-7
Chemical Structure| 657-64-7
Structure of 657-64-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 657-64-7 ]

CAS No. :657-64-7 MDL No. :MFCD11847628
Formula : C8H5Br2F3 Boiling Point : -
Linear Structure Formula :- InChI Key :QXNLLMCGCALGBW-UHFFFAOYSA-N
M.W : 317.93 Pubchem ID :14949936
Synonyms :

Calculated chemistry of [ 657-64-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.98
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 4.06
Log Po/w (WLOGP) : 5.36
Log Po/w (MLOGP) : 4.81
Log Po/w (SILICOS-IT) : 4.53
Consensus Log Po/w : 4.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00839 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble
Log S (Ali) : -3.76
Solubility : 0.0547 mg/ml ; 0.000172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.37
Solubility : 0.00135 mg/ml ; 0.00000424 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 657-64-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1760
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 657-64-7 ]

* 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.

  • Upstream synthesis route of [ 657-64-7 ]
  • Downstream synthetic route of [ 657-64-7 ]

[ 657-64-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 657-64-7 ]
  • [ 85118-24-7 ]
Reference: [1] Patent: US5206257, 1993, A,
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