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[ CAS No. 4394-00-7 ] {[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| 4394-00-7
Chemical Structure| 4394-00-7
Structure of 4394-00-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4394-00-7 ]

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Alternatived Products of [ 4394-00-7 ]

Product Details of [ 4394-00-7 ]

CAS No. :4394-00-7 MDL No. :MFCD00010569
Formula : C13H9F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JZFPYUNJRRFVQU-UHFFFAOYSA-N
M.W : 282.22 Pubchem ID :4488
Synonyms :
Actol;Nifluril;Niflumic Acid, Donalgin, Flunir, Niflactol, Niflugel, Nifluril;UP83;Donalgin

Calculated chemistry of [ 4394-00-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.74
TPSA : 62.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 4.43
Log Po/w (WLOGP) : 4.69
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.00776 mg/ml ; 0.0000275 mol/l
Class : Moderately soluble
Log S (Ali) : -5.45
Solubility : 0.00099 mg/ml ; 0.00000351 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.85
Solubility : 0.00399 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 4394-00-7 ]

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#:2811
Hazard Statements:H301+H311+H331-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4394-00-7 ]

* 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 [ 4394-00-7 ]
  • Downstream synthetic route of [ 4394-00-7 ]

[ 4394-00-7 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 929257-58-9 ]
  • [ 5835-79-0 ]
  • [ 4394-00-7 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2006, vol. 56, # 11, p. 744 - 752
  • 2
  • [ 2942-59-8 ]
  • [ 98-16-8 ]
  • [ 4394-00-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 10, p. 2697 - 2706
[2] Medicinal Chemistry Research, 2013, vol. 22, # 5, p. 2411 - 2420
  • 3
  • [ 137488-50-7 ]
  • [ 4394-00-7 ]
Reference: [1] Archiv der Pharmazie, 1991, vol. 324, # 11, p. 887 - 890
  • 4
  • [ 137488-34-7 ]
  • [ 4394-00-7 ]
Reference: [1] Archiv der Pharmazie, 1991, vol. 324, # 11, p. 887 - 890
  • 5
  • [ 137488-47-2 ]
  • [ 4394-00-7 ]
Reference: [1] Archiv der Pharmazie, 1991, vol. 324, # 11, p. 887 - 890
  • 6
  • [ 137488-49-4 ]
  • [ 4394-00-7 ]
Reference: [1] Archiv der Pharmazie, 1991, vol. 324, # 11, p. 887 - 890
  • 7
  • [ 137488-48-3 ]
  • [ 4394-00-7 ]
Reference: [1] Archiv der Pharmazie, 1991, vol. 324, # 11, p. 887 - 890
  • 8
  • [ 137138-26-2 ]
  • [ 4394-00-7 ]
Reference: [1] Archiv der Pharmazie, 1991, vol. 324, # 9, p. 547 - 550
  • 9
  • [ 735318-84-0 ]
  • [ 107-10-8 ]
  • [ 4394-00-7 ]
  • [ 104749-83-9 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2006, vol. 56, # 9, p. 631 - 639
  • 10
  • [ 533925-39-2 ]
  • [ 39096-01-0 ]
  • [ 4394-00-7 ]
  • [ 109-89-7 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2006, vol. 56, # 9, p. 631 - 639
  • 11
  • [ 533925-45-0 ]
  • [ 110-91-8 ]
  • [ 51068-78-1 ]
  • [ 4394-00-7 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2006, vol. 56, # 9, p. 631 - 639
  • 12
  • [ 929257-58-9 ]
  • [ 5835-79-0 ]
  • [ 4394-00-7 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2006, vol. 56, # 11, p. 744 - 752
  • 13
  • [ 929257-57-8 ]
  • [ 4344-62-1 ]
  • [ 4394-00-7 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2006, vol. 56, # 11, p. 744 - 752
  • 14
  • [ 533925-45-0 ]
  • [ 110-91-8 ]
  • [ 51068-78-1 ]
  • [ 4394-00-7 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 2006, vol. 56, # 9, p. 631 - 639
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