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[ CAS No. 94790-37-1 ] {[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| 94790-37-1
Chemical Structure| 94790-37-1
Structure of 94790-37-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 94790-37-1 ]

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Alternatived Products of [ 94790-37-1 ]

Product Details of [ 94790-37-1 ]

CAS No. :94790-37-1 MDL No. :MFCD00075445
Formula : C11H16F6N5OP Boiling Point : -
Linear Structure Formula :- InChI Key :UQYZFNUUOSSNKT-UHFFFAOYSA-N
M.W : 379.24 Pubchem ID :2733084
Synonyms :

Calculated chemistry of [ 94790-37-1 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.02
TPSA : 67.85 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.26
Log Po/w (WLOGP) : 6.88
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : -1.84
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.58
Solubility : 0.000987 mg/ml ; 0.0000026 mol/l
Class : Moderately soluble
Log S (Ali) : -6.43
Solubility : 0.000139 mg/ml ; 0.000000368 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.04
Solubility : 3.43 mg/ml ; 0.00906 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.51

Safety of [ 94790-37-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302+H312-H315-H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 94790-37-1 ]

* 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 [ 94790-37-1 ]
  • Downstream synthetic route of [ 94790-37-1 ]

[ 94790-37-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2592-95-2 ]
  • [ 94790-37-1 ]
Reference: [1] Synthesis, 1984, vol. NO. 7, p. 572 - 574
  • 2
  • [ 632-22-4 ]
  • [ 94790-37-1 ]
Reference: [1] Synthesis, 1984, vol. NO. 7, p. 572 - 574
[2] Tetrahedron Letters, 1989, vol. 30, # 15, p. 1927 - 1930
  • 3
  • [ 56043-45-9 ]
  • [ 62244-77-3 ]
  • [ 94790-37-1 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 15, p. 1927 - 1930
  • 4
  • [ 128625-52-5 ]
  • [ 2592-95-2 ]
  • [ 94790-37-1 ]
  • [ 143824-78-6 ]
  • [ 132705-51-2 ]
Reference: [1] Patent: US2004/13728, 2004, A1,
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