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[ CAS No. 53981-23-0 ] {[proInfo.proName]}

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Chemical Structure| 53981-23-0
Chemical Structure| 53981-23-0
Structure of 53981-23-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 53981-23-0 ]

CAS No. :53981-23-0 MDL No. :MFCD07368754
Formula : C6H6FNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :QOZLOYKAFDTQNU-UHFFFAOYSA-N
M.W : 127.12 Pubchem ID :2782778
Synonyms :

Calculated chemistry of [ 53981-23-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.83
TPSA : 46.25 ?2

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 : Yes
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.29 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 3.58 mg/ml ; 0.0282 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.52 mg/ml ; 0.0199 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 53981-23-0 ]

Signal Word:Warning Class:
Precautionary Statements:P262-P280-P301+P310-P304+P340-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H312-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53981-23-0 ]

* 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 [ 53981-23-0 ]

[ 53981-23-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 19064-24-5 ]
  • [ 53981-23-0 ]
YieldReaction ConditionsOperation in experiment
With sodium; boron tribromide; In methanol; n-heptane; dichloromethane; water; i 2-Amino-3-fluorophenol To a stirred solution of <strong>[19064-24-5]2,6-difluoronitrobenzene</strong> (1100 mg, 6.9 mmol) in dry methanol (20 ml) was added a solution of sodium (180 mg, 7.8 mmol) in dry methanol (8 ml). The solution was stirred overnight. After concentration, water was added and the solution was extracted with ether, dried over MgSO4, filtered and concentrated to a yellow residue (870 mg.5.08 mmol). To the solution of the yellow residue in dichloromethane (10 ml) boron tribromide (1M in dichloromethane, 10 ml) was added and stirred at room temperature overnight. Water was then added and the solution stirred for further 60 min. The organic phase was separated and the water phase was extracted with ether. The combined organic phase were dried over MgSO4, filtered and concentrated in vacuo to give a brownish residue. The residue was taken up into ether and washed with 2M sodium hydroxide and water. The water and sodium hydroxide washings were combined and neutralised with 6M HCl and extracted with ether, dried over MgSO4 and evaporated to give a yellow residue which was purified by flash chromatography on silica gel with EtOAc:Heptane: 1:3 as eluant to give the product (720 mg, 4.6 mmol) which was directly suspended with palladium-charcoal (140 mg) in water-ethanol (30 ml).
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