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[ CAS No. 824-75-9 ] {[proInfo.proName]}

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Chemical Structure| 824-75-9
Chemical Structure| 824-75-9
Structure of 824-75-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 824-75-9 ]

CAS No. :824-75-9 MDL No. :MFCD00007992
Formula : C7H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :VNDHYTGVCGVETQ-UHFFFAOYSA-N
M.W : 139.13 Pubchem ID :71572
Synonyms :

Calculated chemistry of [ 824-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.49
TPSA : 43.09 ?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 : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.09 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 5.53 mg/ml ; 0.0398 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.804 mg/ml ; 0.00578 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 824-75-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 824-75-9 ]

* 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 [ 824-75-9 ]

[ 824-75-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 824-75-9 ]
  • [ 301221-79-4 ]
  • [ 1207747-34-9 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 145℃; for 16h; INTERMEDIATE 344-[2-(4-Fluoropheny1H3-oxazol-4-yl]piperidineA solution of 4-fluorobenzamide (4.54 g, 32.7 mmol) and /-butyl 4-(bromoacetyl)-piperidine-1- carboxylate (5.0 g, 16.3 mmol) in DMF (40 mL) was heated at 145°C for 16 h. Upon completion of the reaction, the solution was allowed to cool to rt and concentrated to a dark oil. The oil was purified by reverse phase HPLC to afford the title compound (760 mg). LC/MS: m/e 247.08 (M+H).div..
In N,N-dimethyl-formamide; at 145℃; for 16h; A solution of 4-fluorobenzamide (4.54 g, 32.7 mmol) and t-butyl 4-(bromoacetyl)-piperidine-1-carboxylate (5.0 g, 16.3 mmol) in DMF (40 mL) was heated at 145'C for 16 h. Upon completion of the reaction, the solution was allowed to cool to rt and concentrated to a dark oil. The oil was purified by reverse phase HPLC to afford the title compound (760 mg). LC/MS: m/e 247.08 (M+14)+.
  • 2
  • [ 887581-09-1 ]
  • [ 824-75-9 ]
  • [ 1255516-32-5 ]
  • 3
  • [ 824-75-9 ]
  • [ 18087-73-5 ]
  • [ 1380248-43-0 ]
  • 4
  • C7H6BF3NO(1-)*K(1+) [ No CAS ]
  • [ 824-75-9 ]
  • [ 455-37-8 ]
  • 5
  • [ 824-75-9 ]
  • [ 1131912-76-9 ]
  • C12H14FNO2 [ No CAS ]
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