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[ CAS No. 50594-78-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50594-78-0
Chemical Structure| 50594-78-0
Structure of 50594-78-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50594-78-0 ]

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Product Details of [ 50594-78-0 ]

CAS No. :50594-78-0 MDL No. :MFCD01632196
Formula : C7H3FN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VCEQYKYTIDJWTD-UHFFFAOYSA-N
M.W : 166.11 Pubchem ID :3756467
Synonyms :

Calculated chemistry of [ 50594-78-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.94
TPSA : 69.61 ?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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.4 mg/ml ; 0.00842 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.529 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.21 mg/ml ; 0.00731 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 50594-78-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 50594-78-0 ]

* 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 [ 50594-78-0 ]

[ 50594-78-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 50594-78-0 ]
  • [ 38469-84-0 ]
YieldReaction ConditionsOperation in experiment
87% Step 1: To a slurry of NaH (60% in oil)(7.2g, 181 mmol) in anhydrous THF (300 ml_) at O0C was added dropwise anhydrous MeOH (5.8 g, 181 mmol). Once the addition was complete, the resultant mixture was stirred at O0C for an additional 20 min. The slurry was added slowly via cannula to a solution of 5-fluoro-2- benzonitrile (25g, 150 mmol) in THF (100 ml_). The green solution was allowed to slowly warm to RT and stir overnight. Water was slowly added and the aqueous layer was extracted with EtOAc (3x). The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated. The crude product was purified via flash chromatography (SiO2: gradient elution, 100:0 to 60:40 hexanes: EtOAc) to afford the nitro compound (23.2 g, 87%) as a light yellow solid.
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