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[ CAS No. 150258-20-1 ] {[proInfo.proName]}

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Chemical Structure| 150258-20-1
Chemical Structure| 150258-20-1
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Product Details of [ 150258-20-1 ]

CAS No. :150258-20-1 MDL No. :MFCD00173353
Formula : C12H8ClF2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HLIWQEZYRYNMMV-UHFFFAOYSA-N
M.W : 271.65 Pubchem ID :1479089
Synonyms :

Calculated chemistry of [ 150258-20-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.76
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 4.13
Consensus Log Po/w : 3.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0452 mg/ml ; 0.000167 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0499 mg/ml ; 0.000184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.00119 mg/ml ; 0.0000044 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 150258-20-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 150258-20-1 ]

* 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 [ 150258-20-1 ]

[ 150258-20-1 ] Synthesis Path-Downstream   1~36

  • 1
  • [ 371-14-2 ]
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2-(4-fluoro-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 2
  • [ 100-63-0 ]
  • [ 150258-20-1 ]
  • 6,8-difluoro-2-phenyl-2,5-dihydro-pyrazolo-[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
In ethanol Heating;
  • 3
  • [ 1073-69-4 ]
  • [ 150258-20-1 ]
  • 2-(4-Chloro-phenyl)-6,8-difluoro-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 4
  • [ 100-16-3 ]
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2-(4-nitro-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 5
  • [ 2368-80-1 ]
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2-(2-fluoro-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 6
  • [ 107555-38-4 ]
  • [ 150258-20-1 ]
YieldReaction ConditionsOperation in experiment
58% With trichlorophosphate at 135℃; for 0.75h;
With trichlorophosphate
  • 7
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With hydrazine hydrate In ethanol
  • 8
  • [ 150258-20-1 ]
  • [ 536-89-0 ]
  • 6,8-Difluoro-2-m-tolyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 9
  • [ 150258-20-1 ]
  • [ 539-44-6 ]
  • 6,8-Difluoro-2-p-tolyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 10
  • [ 150258-20-1 ]
  • [ 529-27-1 ]
  • 6,8-Difluoro-2-o-tolyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 11
  • [ 150258-20-1 ]
  • [ 658-27-5 ]
  • 6,8-Difluoro-2-(3-fluoro-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
  • 12
  • [ 150258-20-1 ]
  • [ 14763-20-3 ]
  • 2-(3-Chloro-phenyl)-6,8-difluoro-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 13
  • [ 150258-20-1 ]
  • [ 40887-80-7 ]
  • 2-(3-Bromo-phenyl)-6,8-difluoro-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 14
  • [ 150258-20-1 ]
  • [ 589-21-9 ]
  • 2-(4-Bromo-phenyl)-6,8-difluoro-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
In ethanol Heating;
  • 15
  • [ 150258-20-1 ]
  • [ 3471-32-7 ]
  • 6,8-Difluoro-2-(4-methoxy-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
In ethanol Heating;
  • 16
  • [ 150258-20-1 ]
  • [ 10449-07-7 ]
  • 2-(2-Chloro-phenyl)-6,8-difluoro-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 17
  • [ 150258-20-1 ]
  • [ 619-27-2 ]
  • 6,8-Difluoro-2-(3-nitro-phenyl)-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% In ethanol
  • 18
  • [ 4930-98-7 ]
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2-pyridin-2-yl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol Ambient temperature;
at 20℃;
  • 19
  • [ 7504-94-1 ]
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2-pyrimidin-2-yl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
  • 20
  • [ 7504-94-1 ]
  • [ 150258-20-1 ]
  • 6,8-Difluoro-4-(N'-pyrimidin-2-yl-hydrazino)-quinoline-3-carboxylic acid ethyl ester [ No CAS ]
  • 21
  • [ 54608-52-5 ]
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2-pyrazin-2-yl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
  • 22
  • [ 150258-20-1 ]
  • 6,8-Difluoro-2-pyrimidin-2-yl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ethanol / Ambient temperature 2: aq. NaOH / ethanol / 1 h / Ambient temperature
  • 23
  • [ 150258-20-1 ]
  • [ 311346-68-6 ]
YieldReaction ConditionsOperation in experiment
39 Preparation of N-(trans-4-methylcyclohexyl)-6,8-difluoroquinoline-3-carboxamide (428) Hydrolysis of ethyl 4-chloro-6,8-difluoroquinoline-3-carboxylate afforded 10.5 g of crude 4-hydroxy-6,8-difluoroquinoline-3-carboxylic acid hydrochloride.
  • 24
  • [ 150258-20-1 ]
  • [ 218457-56-8 ]
YieldReaction ConditionsOperation in experiment
19.20 4-(4-Chlorophenylmercapto)-6,8-difluoro-3-ethoxycarbonylquinoline (A730) Example 20 4-(4-Chlorophenylmercapto)-6,8-difluoro-3-ethoxycarbonylquinoline (A730) Starting from 4-chloro-6,8-difluoro-3-ethoxycarbonylquinoline and under the conditiions as described for 3-ethoxycarbonyl-5,8-difluoro-4-(3-trifluoromethylphenylthio)quinoline, the compound 4-(4-chlorophenylmercapto)-6,8-difluoro-3-ethoxycarbonylquinoline was obtained.
  • 25
  • [ 150258-20-1 ]
  • 1-(6,8-difluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / ethanol / 80 - 90 °C / Sealed tube 2: sodium hydroxide / tetrahydrofuran; methanol; water / 20 - 60 °C 3: N-ethyl-N,N-diisopropylamine; hydrogenchloride; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 20 °C
  • 26
  • [ 150258-20-1 ]
  • 1-(4-(6,8-difluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)phenyl)cyclopropane-1-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / water; N,N-dimethyl-formamide / 1.5 h / 110 °C / Inert atmosphere 2: sodium hydroxide / tetrahydrofuran; methanol; water / 2 h / 50 - 60 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1.5 h / 20 °C
  • 27
  • [ 150258-20-1 ]
  • 1-(6,8-difluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: N-ethyl-N,N-diisopropylamine / ethanol / 80 - 90 °C / Sealed tube 2: sodium hydroxide / tetrahydrofuran; methanol; water / 20 - 60 °C 3: N-ethyl-N,N-diisopropylamine; hydrogenchloride; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 20 °C 4: hydrogenchloride / dichloromethane / 0.5 h / 20 °C
  • 28
  • [ 150258-20-1 ]
  • 1-(4-(6,8-difluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)phenyl)cyclopropane-1-carbonitrile hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / water; N,N-dimethyl-formamide / 1.5 h / 110 °C / Inert atmosphere 2: sodium hydroxide / tetrahydrofuran; methanol; water / 2 h / 50 - 60 °C 3: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1.5 h / 20 °C 4: hydrogenchloride / dichloromethane / 0.5 h / 20 °C
  • 29
  • [ 150258-20-1 ]
  • (4-(cyclopropanecarbonyl)piperazin-1-yl)(6,8-difluoro-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)quinolin-3-yl)methanone trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: N-ethyl-N,N-diisopropylamine / ethanol / 80 - 90 °C / Sealed tube 2: sodium hydroxide / tetrahydrofuran; methanol; water / 20 - 60 °C 3: N-ethyl-N,N-diisopropylamine; hydrogenchloride; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 20 °C 4: water; acetonitrile / 50 °C
  • 30
  • [ 150258-20-1 ]
  • 6,8-difluoro-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)quinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / ethanol / 80 - 90 °C / Sealed tube 2: sodium hydroxide / tetrahydrofuran; methanol; water / 20 - 60 °C
  • 31
  • [ 150258-20-1 ]
  • 4-(4-cyano-4-phenylpiperidin-1-yl)-6,8-difluoroquinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine / ethanol / 80 - 90 °C / Sealed tube 2: sodium hydroxide / tetrahydrofuran; methanol; water / 20 - 60 °C
  • 32
  • [ 150258-20-1 ]
  • 4-(4-(1-cyanocyclopropyl)phenyl)-6,8-difluoroquinoline-3-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / water; N,N-dimethyl-formamide / 1.5 h / 110 °C / Inert atmosphere 2: sodium hydroxide / tetrahydrofuran; methanol; water / 2 h / 50 - 60 °C
  • 33
  • [ 150258-20-1 ]
  • (4-(cyclopropanecarbonyl)piperazin-1-yl)(6,8-difluoro-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)quinolin-3-yl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / ethanol / 80 - 90 °C / Sealed tube 2: sodium hydroxide / tetrahydrofuran; methanol; water / 20 - 60 °C 3: N-ethyl-N,N-diisopropylamine; hydrogenchloride; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 1 h / 20 °C
  • 36
  • [ 1206641-31-7 ]
  • [ 150258-20-1 ]
  • C22H16F2N2O2 [ No CAS ]
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