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[ CAS No. 106876-54-4 ] {[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 106876-54-4
Chemical Structure| 106876-54-4
Chemical Structure| 106876-54-4
Structure of 106876-54-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 106876-54-4 ]

CAS No. :106876-54-4 MDL No. :MFCD00792416
Formula : C7H5F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RXIKYXZKSIARLN-UHFFFAOYSA-N
M.W : 173.12 Pubchem ID :2736891
Synonyms :

Calculated chemistry of [ 106876-54-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.05
TPSA : 44.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.643 mg/ml ; 0.00372 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.732 mg/ml ; 0.00423 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.802 mg/ml ; 0.00463 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 106876-54-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:2810
Hazard Statements:H301-H311-H315-H319-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 106876-54-4 ]

* 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 [ 106876-54-4 ]
  • Downstream synthetic route of [ 106876-54-4 ]

[ 106876-54-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 149045-81-8 ]
  • [ 106876-54-4 ]
Reference: [1] Patent: US5260460, 1993, A,
  • 2
  • [ 106876-53-3 ]
  • [ 106876-54-4 ]
Reference: [1] Patent: US4722935, 1988, A,
  • 3
  • [ 1583-59-1 ]
  • [ 106876-54-4 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 3, p. 452 - 462
[2] European Journal of Organic Chemistry, 2003, # 3, p. 452 - 462
  • 4
  • [ 126120-85-2 ]
  • [ 106876-54-4 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 3, p. 452 - 462
  • 5
  • [ 126120-83-0 ]
  • [ 106876-54-4 ]
Reference: [1] European Journal of Organic Chemistry, 2003, # 3, p. 452 - 462
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