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[ CAS No. 405-04-9 ] {[proInfo.proName]}

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Chemical Structure| 405-04-9
Chemical Structure| 405-04-9
Structure of 405-04-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 405-04-9 ]

CAS No. :405-04-9 MDL No. :MFCD00215834
Formula : C7H4FNO Boiling Point : -
Linear Structure Formula :- InChI Key :DPSSSDFTLVUJDH-UHFFFAOYSA-N
M.W : 137.11 Pubchem ID :2782944
Synonyms :

Calculated chemistry of [ 405-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.14
TPSA : 44.02 ?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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.34 mg/ml ; 0.00978 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.66 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.955 mg/ml ; 0.00697 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 405-04-9 ]

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 [ 405-04-9 ]

* 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 [ 405-04-9 ]

[ 405-04-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 331-62-4 ]
  • [ 405-04-9 ]
YieldReaction ConditionsOperation in experiment
94% With boron tribromide; In dichloromethane; at 0℃; for 72h;Inert atmosphere; Reflux; BBr3 (20 mL, 0.211 mol) was added to <strong>[331-62-4]3-fluoro-4-methoxybenzonitrile</strong> (15.6 g, 0.103 mol) in dichloromethane (100 mL) at 0 °C. The mixture was refluxed for 3 days under a nitrogen atmosphere. The reaction mixture was quenched with ice water and extracted with dichloromethane. The organic layer was washed with water and brine and then dried over sodium sulfate. Solvent evaporation under reduced pressure gave 13.3 g (94percent) of the product as a gray solid. :H NMR (400 MHz, CDC13) delta 7.38-7.42 (m, 2H), 7.09 (dd, J= 8.8 Hz, 8.4 Hz, 1H), 5.68 (s, 1H).
BBr3 (23 ml, 0.242 mol) was added to 3-Fluoro-4-methoxy-benzonitrile (24.4 g, 0.16 mol) in dichloromethane (200 ml) at -78 °C and stirring continued overnight at room temperature. Another portion of BBr3 (23 ml, 0.242 mol) was added at -78 °C and stirring continued at RT for 2 days under nitrogen atmosphere. The reaction mixture was quenched with ice water and extracted with dichloromethane. Organic layer was washed with water and brine, and dried over sodium sulfate. Solvent evaporation under reduced pressure gave 20 g of the sub-title compound as a solid. This was taken for next step without further purification.
(iv) 3-Fluoro-4-hvdroxybenzonitrileBBr3 (23 mL, 0.242 mol) was added to 3-fluoro-4-niethoxy-benzonitrile (24.4 g,0.16 mol; see step (iii) above) in dichloromethane (200 mL) at -78°C. Stirring was continued at room temperature overnight. Another portion of BBr3 (23 mL, 0.242 mol) was added at -780C and stirring was continued at RT for a further 2 days under a nitrogen atmosphere. The reaction mixture was quenched with ice water and extracted with dichloromethane. The organic layer was washed with water and brine, and then dried over sodium sulfate. Solvent evaporation under reduced pressure gave 20 g of the sub-title compound as a solid. This was employed directly in the next step without further purification.
With boron tribromide; In dichloromethane; at -78 - 20℃; for 48h; BBr3 (23 mL, 0.242 mol) was added to <strong>[331-62-4]3-fluoro-4-methoxy-benzonitrile</strong> (24.4 g, 0.16 mol; see step (iii) above) in dichloromethane (200 mL) at -78°C. Stirring was continued at room temperature overnight. Another portion of BBr3 (23 mL, 0.242 mol) was added at -78°C and stirring was continued at RT for a further 2 days under a nitrogen atmosphere. The reaction mixture was quenched with ice water and extracted with dichloromethane. The organic layer was washed with water and brine, and then dried over sodium sulfate. Solvent evaporation under reduced pressure gave 20 g of the sub-title compound as a solid. This was employed directly in the next step without further purification.

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