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[ CAS No. 67358-21-8 ] {[proInfo.proName]}

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Product Details of [ 67358-21-8 ]

CAS No. :67358-21-8 MDL No. :MFCD26620541
Formula : C10H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :JGOPTKIFPPFPNW-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :14918456
Synonyms :

Calculated chemistry of [ 67358-21-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.6
TPSA : 20.31 Ų

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.47 mg/ml ; 0.0091 mol/l
Class : Soluble
Log S (Ali) : -1.35
Solubility : 7.24 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.186 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 67358-21-8 ]

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

Application In Synthesis of [ 67358-21-8 ]

* 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 [ 67358-21-8 ]

[ 67358-21-8 ] Synthesis Path-Downstream   1~42

  • 1
  • [ 67358-21-8 ]
  • [ 5621-16-9 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride; diethyl ether
  • 2
  • [ 13508-78-6 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
86% With palladium diacetate; triethylamine; johnphos In toluene at 80℃; for 6h;
With aluminium trichloride; sodium chloride at 185℃;
  • 3
  • C10H11LiNO2(1-)*Li(1+) [ No CAS ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride Yield given;
  • 4
  • [ 67358-21-8 ]
  • [ 156136-68-4 ]
YieldReaction ConditionsOperation in experiment
86% With tetraphosphorus decasulfide; sodium carbonate In tetrahydrofuran Ambient temperature;
  • 5
  • [ 124-38-9 ]
  • [ 767-71-5 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; n-butyllithium Multistep reaction;
  • 6
  • [ 611-21-2 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 81 percent / KOH / ethyl acetate; H2O / 0 °C 2: 86 percent / palladium acetate; 2-(di-tert-butylphosphino)biphenyl; triethylamine / toluene / 6 h / 80 °C
  • 7
  • [ 67358-21-8 ]
  • [ 1027940-61-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 86 percent / Na2CO3, P2S5 / tetrahydrofuran / Ambient temperature 2: 1.) NaH / 1.) THF, 2.) THF
  • 8
  • [ 67358-21-8 ]
  • C34H30N4O2S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 86 percent / Na2CO3, P2S5 / tetrahydrofuran / Ambient temperature 2: 1.) NaH / 1.) THF, 2.) THF 3: air / methanol / 20 °C
  • 9
  • [ 87-62-7 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 57 percent / pyridine / toluene / 15 h / 20 °C 2: 1.) NaH / 1.) THF, 2.) THF, 20 deg C, 30 min 3: hydrogen / Pd/C / methanol 4: 1.) n-butyllithium, 3.) n-butyllithium, 5.) 0.1 M HCl
  • 10
  • [ 156267-16-2 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) NaH / 1.) THF, 2.) THF, 20 deg C, 30 min 2: hydrogen / Pd/C / methanol 3: 1.) n-butyllithium, 3.) n-butyllithium, 5.) 0.1 M HCl
Multi-step reaction with 4 steps 1: NaH 2: H2 3: 1.) n-BuLi 4: 0.1M aq. HCl
  • 11
  • [ 156267-20-8 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogen / Pd/C / methanol 2: 1.) n-butyllithium, 3.) n-butyllithium, 5.) 0.1 M HCl
Multi-step reaction with 3 steps 1: H2 2: 1.) n-BuLi 3: 0.1M aq. HCl
  • 12
  • [ 767-71-5 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) n-BuLi 2: 0.1M aq. HCl
  • 13
  • [ 67358-21-8 ]
  • [ 858231-42-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: lithium alanate; diethyl ether 2: acetic acid
  • 14
  • [ 67358-21-8 ]
  • [ 855650-76-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: lithium alanate; diethyl ether 2: acetic acid 3: diethyl ether; sodium ethylate; ethanol
  • 15
  • [ 611-21-2 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: aluminium chloride; sodium chloride / 185 °C
  • 16
  • [ 27237-52-1 ]
  • [ 67358-21-8 ]
  • [ 767-71-5 ]
YieldReaction ConditionsOperation in experiment
1: 88% 2: 6% With N-hydroxy pivalamide; carbon monoxide; palladium diacetate; caesium carbonate; catacxium A In 1,3,5-trimethyl-benzene at 120℃; for 3h; chemoselective reaction;
1: 32% 2: 48% With palladium diacetate; caesium carbonate; tricyclohexylphosphine tetrafluoroborate; Trimethylacetic acid In 1,3,5-trimethyl-benzene at 135℃; Inert atmosphere; chemoselective reaction;
  • 17
  • [ 67358-21-8 ]
  • [ 5542-49-4 ]
  • (Z)-1,7-dimethyl-3-(piperidin-2-ylidene)indolin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With potassium phosphate; dichloro(1,5-cyclooctadiene)palladium(II) In 1,4-dioxane at 110℃; for 18h; Inert atmosphere; Schlenk technique;
  • 18
  • [ 67-56-1 ]
  • [ 67358-21-8 ]
  • [ 5305-40-8 ]
  • (Z)-3-((4,6-dimethoxypyrimidin-5-yl)methylene)-1,7-dimethylindolin-2-one [ No CAS ]
  • (E)-3-((4,6-dimethoxypyrimidin-5-yl)methylene)-1,7-dimethylindolin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
81.818 % de With sodium hydroxide for 10h; Reflux; Overall yield = 86 %; GeneralExperimental Procedures for Synthesis of Pyrimidine-fused 3-Alkenyloxindoles 4 General procedure: A solution of compound 1 (0.6 mmol) and compound 2 (0.5 mmol) in 8.0 mLof alcohol 3 in the presence of 1.0 eq NaOH was stirred at reflux for 10h. After the removal of alcohol, purification by flash column chromatography (hexane/EtOAc) was carried out to furnish the corresponding products 4 as an orange solid.
  • 19
  • [ 67358-21-8 ]
  • [ 64-17-5 ]
  • [ 5305-40-8 ]
  • (Z)-3-((4,6-diethoxypyrimidin-5-yl)methylene)-1,7-dimethylindolin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide for 10h; Reflux; GeneralExperimental Procedures for Synthesis of Pyrimidine-fused 3-Alkenyloxindoles 4 General procedure: A solution of compound 1 (0.6 mmol) and compound 2 (0.5 mmol) in 8.0 mLof alcohol 3 in the presence of 1.0 eq NaOH was stirred at reflux for 10h. After the removal of alcohol, purification by flash column chromatography (hexane/EtOAc) was carried out to furnish the corresponding products 4 as an orange solid.
  • 20
  • [ 67358-21-8 ]
  • 1-(3-((Diethylamino)methyl)-1,7-dimethyl-2-oxoindolin-3-yl)-3-hydroxy-1',7'-dimethyl-1,3-dihydrospiro[indene-2,3'-indolin]-2'-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: piperidine / methanol / 16 h / Reflux 2: ethyl acetate / 24 h / 70 °C / Reflux
  • 21
  • [ 67358-21-8 ]
  • (1,7-dimethyl-2-oxo-3-(piperidin-1-ylmethyl)indolin-3-yl)-3-hydroxy-1',7'-dimethyl-1,3-dihydrospiro[indene-2,3'-indolin]-2'-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: piperidine / methanol / 16 h / Reflux 2: ethyl acetate / 24 h / 70 °C / Reflux
  • 22
  • [ 67358-21-8 ]
  • (1,7-dimethyl-2-oxo-3-(thiomorpholinomethyl)indolin-3-yl)-3-hydroxy-1',7'-dimethyl-1,3-dihydrospiro[indene-2,3'-indolin]-2'-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: piperidine / methanol / 16 h / Reflux 2: ethyl acetate / 24 h / 70 °C / Reflux
  • 23
  • [ 67358-21-8 ]
  • 1-(1,7-dimethyl-2-oxo-3-(pyrrolidin-1-ylmethyl)indolin-3-yl)-3-hydroxy-1',7'-dimethyl-1,3-dihydrospiro[indene-2,3'-indolin]-2'-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: piperidine / methanol / 16 h / Reflux 2: ethyl acetate / 24 h / 70 °C / Reflux
  • 24
  • [ 67358-21-8 ]
  • [ 643-79-8 ]
  • C28H26N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With piperidine In methanol for 16h; Reflux; diastereoselective reaction; General procedure for synthesis of 3-aminomethyl quaternary carbon oxindole fused five-membered carbocyclic spirooxindoles 5 General procedure: A solution of oxindole derivatives 1 (0.9mmol), phthalaldehyde 2a (0.3mmol) and piperidine (10mol%) in MeOH (6.0mL) was stirred at reflux for 16h. After completion of the reaction, as indicated by TLC, the removal of solvent and purification by flash column chromatography (hexane/EtOAc=4:1-2:1) were carried out to furnish the corresponding intermediate oxindoles 4. In an ordinary vial equipped with a magnetic stirring bar, to the mixture of the above synthetic intermediate oxindoles 4 (0.3mmol), secondary amines 3 (0.6mmol) and in 6.0mL EtOAc was added paraformaldehyde (1.2mmol). The reaction mixture was stirred at 70°C for 24h. After completion of the reaction, as indicated by TLC, the removal of solvent, purification by flash column chromatography (hexane/EtOAc=3:1-2:1) was carried out to furnish the corresponding products 5.
  • 25
  • [ 1132-03-2 ]
  • [ 67358-21-8 ]
  • 26
  • [ 95-53-4 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: sulfuric acid; sodium sulfate; hydroxylamine hydrochloride / water / 0.5 h / 130 °C 2: sulfuric acid / 1 h / Heating 3: potassium carbonate / N,N-dimethyl-formamide / 80 °C / Sealed tube 4: hydrazine hydrate / 6 h / 100 °C
  • 27
  • [ 108-86-1 ]
  • [ 67358-21-8 ]
  • C16H15NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
With C51H54Br4N6Pd2(4-); potassium <i>tert</i>-butylate In tetrahydrofuran at 80℃; for 6h;
  • 28
  • [ 67358-21-8 ]
  • 3-butyl-1,7-dimethyl-3-phenylindolin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: C51H54Br4N6Pd2(4-); potassium <i>tert</i>-butylate / tetrahydrofuran / 6 h / 80 °C 2: tetrahydrofuran / 2 h / 80 °C
  • 30
  • [ 1127-59-9 ]
  • [ 67358-21-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 80 °C / Sealed tube 2: hydrazine hydrate / 6 h / 100 °C
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide; water / 24 h / 20 °C 2: hydrazine hydrate; triethylamine / 10 h / Reflux
  • 31
  • [ 67358-21-8 ]
  • [ 90-02-8 ]
  • 1',7'-dimethyl-3H-spiro[benzofuran-2,3'-indolin]-2'-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: piperidine / ethanol / 12 h / Reflux 1.2: 24 h / 20 °C 2.1: dihydrogen peroxide; N,N,N-trimethyldodecan-1-ammonium iodide / water / 24 h / 20 °C
  • 32
  • [ 67358-21-8 ]
  • [ 90-02-8 ]
  • 3-(2-hydroxybenzyl)-1,7-dimethylindolin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1,7-dimethylindolin-2-one; salicylaldehyde With piperidine In ethanol for 12h; Reflux; Stage #2: With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 24h;
  • 33
  • [ 67358-21-8 ]
  • [ 6590-65-4 ]
  • N-(2-((1,7-dimethyl-2-oxoindolin-3-yl)methyl)phenyl)-4-methylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1,7-dimethylindolin-2-one; N-(2-Formyl-phenyl)-4-methyl-benzenesulfonamide With piperidine In ethanol for 12h; Reflux; Stage #2: With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 24h;
  • 34
  • [ 67358-21-8 ]
  • [ 6590-65-4 ]
  • 1,7-dimethyl-1'-tosyl-2,3'-spirobi[indolin]-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: piperidine / ethanol / 12 h / Reflux 1.2: 24 h / 20 °C 2.1: dihydrogen peroxide; N,N,N-trimethyldodecan-1-ammonium iodide / water / 48 h / 60 °C
  • 35
  • [ 67358-21-8 ]
  • C10H10BrNO [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(ll) bromide In ethyl acetate at 20℃; for 5h;
  • 36
  • [ 67358-21-8 ]
  • 1,7-dimethyl-5'-phenyl-2'-tosyl-2',4'-dihydrospiro[indoline-3,3'-pyrazol]-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: copper(ll) bromide / ethyl acetate / 5 h / 20 °C 2: ethyl acetate / 8 h / 60 °C / Inert atmosphere 3: potassium carbonate / chloroform / 48 h / 20 °C / Inert atmosphere
  • 37
  • [ 67358-21-8 ]
  • C15H15N2O(1+)*Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: copper(ll) bromide / ethyl acetate / 5 h / 20 °C 2: ethyl acetate / 8 h / 60 °C / Inert atmosphere
  • 38
  • [ 67358-21-8 ]
  • [ 123-11-5 ]
  • C18H17NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In ethanol; water at 20℃;
  • 39
  • [ 67358-21-8 ]
  • N-(4-(4-methoxyphenyl)-1',7'-dimethyl-2'-oxo-3-phenylspiro[cyclopentane-1,3'-indolin]-2-en-2-yl)-N,4-dimethylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydroxide / ethanol; water / 20 °C 2.1: sodium hydride / N,N-dimethyl-formamide / 0.5 h / 20 °C 2.2: 20 °C 3.1: copper(II) bis(trifluoromethanesulfonate) / dichloromethane / 4 h / 25 °C
  • 40
  • [ 67358-21-8 ]
  • (3R,6'R,9'R)-9'-(4-methoxyphenyl)-1,7-dimethyl-6'-vinyl-6',7'-dihydro-9'H-spiro[indoline-3,8'-[1,3]dioxolo[4',5':4,5]benzo[1,2-b]oxepin]-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.08 h / 20 °C / Inert atmosphere 1.2: 1 h / 20 °C / Inert atmosphere 2.1: tetrakis-(triphenylphosphine)-palladium; 5,5’-bis(diphenylphosphino)-4,4’-bi-1,3-benzodioxole / 1,4-dioxane / 12 h / 25 °C / Inert atmosphere; Schlenk technique
  • 41
  • [ 67358-21-8 ]
  • (1'S,2'R,4'S,5S)-2'-(4-methoxyphenyl)-1'',7''-dimethyl-4'-vinyl-6H-dispiro[benzo[d][1,3]dioxole-5,3'-cyclopentane-1',3''-indoline]-2'',6-dione [ No CAS ]
  • 2'-(4-methoxyphenyl)-1'',7''-dimethyl-4'-vinyl-6H-dispiro[benzo[d][1,3]dioxole-5,3'-cyclopentane-1',3''-indoline]-2'',6-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.08 h / 20 °C / Inert atmosphere 1.2: 1 h / 20 °C / Inert atmosphere 2.1: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; (1R,2R)-(+)-1,2-diaminocyclohexane-N,N'-bis(2-diphenylphosphino-1-naphthoyl) / dichloromethane / 12 h / 25 °C / Inert atmosphere; Schlenk technique
  • 42
  • [ 67358-21-8 ]
  • [ 6974-12-5 ]
  • 1',7'-dimethyl-2-vinylspiro[cyclopropane-1,3'-indolin]-2'-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.28 g Stage #1: 1,7-dimethylindolin-2-one With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 0.0833333h; Inert atmosphere; Stage #2: 1,4-dibromo-2-butene In tetrahydrofuran; mineral oil at 20℃; for 1h; Inert atmosphere;
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