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[ CAS No. 913090-41-2 ] {[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 913090-41-2
Chemical Structure| 913090-41-2
Chemical Structure| 913090-41-2
Structure of 913090-41-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 913090-41-2 ]

CAS No. :913090-41-2 MDL No. :MFCD18384489
Formula : C6H6F2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :CHLQZHZHFXWMOV-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :55281674
Synonyms :

Calculated chemistry of [ 913090-41-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.71
TPSA : 38.91 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.34 mg/ml ; 0.0232 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 8.49 mg/ml ; 0.0589 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.25
Solubility : 0.812 mg/ml ; 0.00564 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 913090-41-2 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P201-P260-P273-P280-P284-P305+P351+P338 UN#:2923
Hazard Statements:H302-H314-H317-H330-H341-H360-H372-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 913090-41-2 ]

* 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 [ 913090-41-2 ]
  • Downstream synthetic route of [ 913090-41-2 ]

[ 913090-41-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 913091-96-0 ]
  • [ 913090-41-2 ]
Reference: [1] Patent: WO2006/109729, 2006, A1, . Location in patent: Page/Page column 170
[2] Patent: WO2010/9968, 2010, A1, . Location in patent: Page/Page column 42-43
[3] Patent: WO2009/138219, 2009, A2, . Location in patent: Page/Page column 43
  • 2
  • [ 914635-31-7 ]
  • [ 913090-41-2 ]
Reference: [1] Patent: WO2009/138219, 2009, A2,
  • 3
  • [ 1196698-50-6 ]
  • [ 913090-41-2 ]
Reference: [1] Patent: WO2009/138219, 2009, A2,
  • 4
  • [ 216431-86-6 ]
  • [ 913090-41-2 ]
Reference: [1] Patent: WO2009/138219, 2009, A2,
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