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[ CAS No. 22614-72-8 ] {[proInfo.proName]}

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Chemical Structure| 22614-72-8
Chemical Structure| 22614-72-8
Structure of 22614-72-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22614-72-8 ]

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Product Details of [ 22614-72-8 ]

CAS No. :22614-72-8 MDL No. :MFCD08460109
Formula : C9H6ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SDRJFDTZVULXDE-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :344137
Synonyms :

Calculated chemistry of [ 22614-72-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.58
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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.311 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.13 mg/ml ; 0.00627 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0108 mg/ml ; 0.00006 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 22614-72-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22614-72-8 ]

* 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 [ 22614-72-8 ]

[ 22614-72-8 ] Synthesis Path-Downstream   1~12

  • 1
  • 7-chloro-4-<(methoxycarbonyl)methyl>-3-nitro-3,4-dihydro-2(1H)-quinolone [ No CAS ]
  • [ 22614-72-8 ]
  • 3
  • [ 22614-72-8 ]
  • [ 613-77-4 ]
  • 4
  • [ 445041-60-1 ]
  • [ 22614-72-8 ]
  • [ 23981-22-8 ]
  • 5
  • [ 22614-72-8 ]
  • 7-chloro-2-(4-cyclopropyl-piperazin-1-yl)-quinoline [ No CAS ]
  • 6
  • [ 5551-11-1 ]
  • [ 22614-72-8 ]
  • 7
  • [ 150869-42-4 ]
  • [ 22614-72-8 ]
  • 8
  • [ 150869-43-5 ]
  • [ 22614-72-8 ]
  • 9
  • (E)-3-(4-Chloro-2-isocyanato-phenyl)-acrylic acid methyl ester [ No CAS ]
  • [ 22614-72-8 ]
  • 10
  • [ 150869-41-3 ]
  • [ 22614-72-8 ]
  • 11
  • [ 22614-72-8 ]
  • [ 70-11-1 ]
  • 7-chloro-1-(2-oxo-2-phenylethyl)quinolin-2(1H)-one [ No CAS ]
  • 7-chloro-2-(2-oxo-2-phenylethoxy)quinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
87%; 7% With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 24.0h; General procedure: Quinolin-2(1H)-one (1.45 g, 10 mmol), K2CO3(1.38 g, 10 mmol), and dry DMF (50 mL) were stirred at rt for 30 min. To this solution was added 2-bromoacetophenone (1.99 g, 10 mmol) in dry DMF (10 mL) in one portion. The resulting mixture was continued to stir at rt for 24 h (TLC monitoring), and then poured into ice-water (100 mL). The mixture was extracted with CH2Cl2(3×75 mL). The organic layer was combined, washed with H2O, dried (Na2SO4), and then evaporated to give a brown solid which was purified by column chromatography on silica gel (AcOEt/Hexane 1:1). The proper fractions were combined and evaporated to furnish a residual solid which was crystallized from CH2Cl2 /Et2O 1:10 to afford 13a (1.74 g, 66 percent) and 13b (0.17 g, 7 percent).
  • 12
  • [ 22614-72-8 ]
  • [ 78-95-5 ]
  • 7-chloro-1-(2-oxopropyl)quinolin-2(1H)-one [ No CAS ]
  • 7-chloro-2-(2-oxopropoxy)quinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
76%; 8% With potassium carbonate; In N,N-dimethyl-formamide; at 20.0℃; for 24.0h; General procedure: Quinolin-2(1H)-one (1.45 g, 10 mmol), K2CO3(1.38 g, 10 mmol), and dry DMF (50 mL) were stirred at rt for 30 min. To this solution was added 2-bromoacetophenone (1.99 g, 10 mmol) in dry DMF (10 mL) in one portion. The resulting mixture was continued to stir at rt for 24 h (TLC monitoring), and then poured into ice-water (100 mL). The mixture was extracted with CH2Cl2(3×75 mL). The organic layer was combined, washed with H2O, dried (Na2SO4), and then evaporated to give a brown solid which was purified by column chromatography on silica gel (AcOEt/Hexane 1:1). The proper fractions were combined and evaporated to furnish a residual solid which was crystallized from CH2Cl2 /Et2O 1:10 to afford 13a (1.74 g, 66 percent) and 13b (0.17 g, 7 percent).
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