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[ CAS No. 830-79-5 ] {[proInfo.proName]}

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Chemical Structure| 830-79-5
Chemical Structure| 830-79-5
Structure of 830-79-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 830-79-5 ]

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Product Citations

Product Citations

Dylan Hart ; Lesetja J. Legoabe ; Omobolanle J. Jesumoroti , et al. DOI: PubMed ID:

Abstract: Herein we report the synthesis of novel compounds inspired by the antimicrobial activities of nitroazole and thiazolidin-4-one based compounds reported in the literature. Target compounds were investigated in?vitro for antitubercular, antibacterial, antifungal, and overt cell toxicity properties. All compounds exhibited potent antitubercular activity. Most compounds exhibited low micromolar activity against S. aureus and C. albicans with no overt cell toxicity against HEK-293 cells nor haemolysis against human red blood cells. Notably, compound 3b exhibited low to sub-micromolar activities against Mtb, MRSA, and C. albicans. 3b showed superior activity (0.25?μg/ml) against MRSA compared to vancomycin (1?μg/ml).

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; 591-31-1 ; ; ; ; ; ; 123-08-0 ; 100-52-7 ; ; 89-98-5

Product Details of [ 830-79-5 ]

CAS No. :830-79-5 MDL No. :MFCD00003313
Formula : C10H12O4 Boiling Point : No data available
Linear Structure Formula :C6H2(OCH3)3CHO InChI Key :CRBZVDLXAIFERF-UHFFFAOYSA-N
M.W : 196.20 Pubchem ID :70019
Synonyms :

Calculated chemistry of [ 830-79-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.31
TPSA : 44.76 ?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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.31 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 2.83 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.363 mg/ml ; 0.00185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 830-79-5 ]

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

Application In Synthesis of [ 830-79-5 ]

* 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 [ 830-79-5 ]

[ 830-79-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 830-79-5 ]
  • [ 570-02-5 ]
  • 2
  • [ 3167-62-2 ]
  • [ 830-79-5 ]
  • [ 3167-63-3 ]
  • [ 123098-31-7 ]
  • 3
  • [ 19012-02-3 ]
  • [ 830-79-5 ]
  • [ 1344706-55-3 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In water; at 60℃; for 12h; General procedure: To a solution of N-methyl-3-acetylindol (1 mmol) and the benzaldehyde derivative (1 mmol) in methanol (10 ml) was added KOH (1 ml from a 50% solution in H2O). The mixture was heated at 60 C for 12 h then evaporated to dryness. The crude was dissolved in ethyl acetate (30 ml) then washed with HCl (1N, 10 ml) and H2O (10 ml), respectively. The organic layer was separated, dried over Na2SO4 and evaporated. The product was purified by chromatography column eluted with hexane:ethyl acetate (8:2) to yield the title compound as a yellow powder.
  • 4
  • [ 14208-35-6 ]
  • [ 830-79-5 ]
  • C22H21NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In ethanol; at 20℃; To a clear solution of 3a (1mmol) in EtOH containing 2, 4, 6-trimethoxy benzaldehyde (1mmol), 40% KOH was added and the resulting reaction mixture was stirred for complition of the reaction at r.t. (TLC control). The separated solid was filtered, washed with excess of water, neutralized with dil HCl, dried over anhydrous Na2SO4, recrystallised from ethanol to obtain product 13. The product was pure enough for further reactions.
  • 5
  • [ 5654-97-7 ]
  • [ 830-79-5 ]
  • C17H16N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; at 20℃; General procedure: Various aldehydes (1.0 equiv) were added to stirred solutions of indolin-2-one, 5-chloroindolin-2-one or <strong>[5654-97-7]7-azaoxindole</strong> (1.0equiv) in absolute ethanol. After stirring at room temperature for 5 min NaOEt/EtOH (0.5 mL) was added and the mixture was then stirred at room temperature overnight. The solvent was then removed under vacuum. The residue was washed with saturated sodium chloride solution and then extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and concentrated under vacuum. The solid part was purified by chromatography over silica gel using ethyl acetate/petroleum ether as the eluent to afford desired compounds 1a-1g, 2a, 3a.
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Technical Information

? Acidity of Phenols ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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