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[ CAS No. 130783-02-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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 130783-02-7
Chemical Structure| 130783-02-7
Chemical Structure| 130783-02-7
Structure of 130783-02-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 130783-02-7 ]

CAS No. :130783-02-7 MDL No. :MFCD00042273
Formula : C8H4F6S Boiling Point : -
Linear Structure Formula :- InChI Key :KCAQWPZIMLLEAF-UHFFFAOYSA-N
M.W : 246.17 Pubchem ID :518690
Synonyms :

Calculated chemistry of [ 130783-02-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.7
TPSA : 38.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 4.4
Log Po/w (WLOGP) : 6.32
Log Po/w (MLOGP) : 4.66
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 4.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0123 mg/ml ; 0.0000499 mol/l
Class : Moderately soluble
Log S (Ali) : -4.93
Solubility : 0.00288 mg/ml ; 0.0000117 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.29
Solubility : 0.0127 mg/ml ; 0.0000516 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.5

Safety of [ 130783-02-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 UN#:2810
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 130783-02-7 ]

* 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 [ 130783-02-7 ]
  • Downstream synthetic route of [ 130783-02-7 ]

[ 130783-02-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 130783-02-7 ]
  • [ 349-58-6 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 16, p. 6404 - 6416
  • 2
  • [ 39234-86-1 ]
  • [ 130783-02-7 ]
Reference: [1] Synthetic Communications, 2012, vol. 42, # 16, p. 2432 - 2439
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