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[ CAS No. 106876-54-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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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 ]      Expand+

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 ?2

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.

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