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[ CAS No. 578-95-0 ] {[proInfo.proName]}

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Chemical Structure| 578-95-0
Chemical Structure| 578-95-0
Structure of 578-95-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 578-95-0 ]

CAS No. :578-95-0 MDL No. :MFCD00005019
Formula : C13H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :FZEYVTFCMJSGMP-UHFFFAOYSA-N
M.W : 195.22 Pubchem ID :2015
Synonyms :
Chemical Name :Acridin-9(10H)-one

Calculated chemistry of [ 578-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.07
TPSA : 32.86 ?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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.047 mg/ml ; 0.000241 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.0906 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00101 mg/ml ; 0.00000516 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 578-95-0 ]

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 [ 578-95-0 ]

* 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 [ 578-95-0 ]

[ 578-95-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 17329-87-2 ]
  • [ 578-95-0 ]
  • [ 332074-64-3 ]
YieldReaction ConditionsOperation in experiment
72% General procedure: Acridone (10) (195mg, 1mmol) was added portion wise to a stirred suspension of NaH (56mg, 1.2mmol, 50% of mineral oil) in dry DMF (10ml) at 0C. The reaction mixture was stirred for 2h. Afterward, 2-chloro-N-(substituted)phenyl acetamides 12a-o (2mmol) and KI (33.2mg, 0.2mmol) were added to the reaction mixture with stirring for different time intervals. After completion of the reaction (TLC), the reaction mixture was poured into crushed ice (50g) with constant stirring. The precipitated solid was collected and then extracted with chloroform. The combined organic extracts were washed with brine and water and finally dried with anhydrous sodium sulfate. Pure compounds were isolated after column chromatography and recrystallized from suitable solvent.
  • 2
  • [ 26608-06-0 ]
  • [ 578-95-0 ]
  • C25H17NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% Under nitrogen protection,24.6 g (100 mmol) of the compound of the formula F-1 was added,Tetrahydrofuran 500mL,At -78 C, 63 mL of n-butyl lithium (1.6 M) was added dropwise.Low temperature reaction for 30 minutes,The temperature was raised to 30 C for 3 hours.Cool down again to -78 C,Add 500mL9(10H)-acridone (Formula A-1The compound shown) (0.2 M 9.5 g (100 mmol)), slowly warmed to 30 C,After reacting for 15 hours, the reaction was quenched by the addition of aqueous ammonium chloride solution and extracted with chloroform.Rotating to remove the solvent,Pass through a silica gel column to obtain 20.3 g of solid intermediate 3-1(yield 56%);
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