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[ CAS No. 2043-47-2 ] {[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 2043-47-2
Chemical Structure| 2043-47-2
Chemical Structure| 2043-47-2
Structure of 2043-47-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2043-47-2 ]

CAS No. :2043-47-2 MDL No. :MFCD00039543
Formula : C6H5F9O Boiling Point : -
Linear Structure Formula :- InChI Key :JCMNMOBHVPONLD-UHFFFAOYSA-N
M.W : 264.09 Pubchem ID :74883
Synonyms :

Calculated chemistry of [ 2043-47-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 10.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.73
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 6.62
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.232 mg/ml ; 0.000879 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.2 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.395 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 2043-47-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2043-47-2 ]

* 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 [ 2043-47-2 ]
  • Downstream synthetic route of [ 2043-47-2 ]

[ 2043-47-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 79-41-4 ]
  • [ 2043-47-2 ]
  • [ 1799-84-4 ]
Reference: [1] Patent: US2009/23948, 2009, A1, . Location in patent: Page/Page column 5
  • 2
  • [ 760-93-0 ]
  • [ 2043-47-2 ]
  • [ 1799-84-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1997, vol. 82, # 2, p. 119 - 124
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