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[ CAS No. 14678-05-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14678-05-8
Chemical Structure| 14678-05-8
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Quality Control of [ 14678-05-8 ]

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Product Details of [ 14678-05-8 ]

CAS No. :14678-05-8 MDL No. :MFCD00128192
Formula : C3H4N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :IAXWZYXUKABJAN-UHFFFAOYSA-N
M.W : 84.08 Pubchem ID :84591
Synonyms :

Calculated chemistry of [ 14678-05-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 20.91
TPSA : 52.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.02
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.99
Solubility : 8.59 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 18.2 mg/ml ; 0.216 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 14.3 mg/ml ; 0.17 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 14678-05-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14678-05-8 ]

* 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 [ 14678-05-8 ]

[ 14678-05-8 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 7341-96-0 ]
  • [ 14678-05-8 ]
  • 2
  • [ 24683-26-9 ]
  • [ 14678-05-8 ]
  • [ 79672-22-3 ]
  • 4
  • 3-(trimethylsilyloximino)propionitrile [ No CAS ]
  • [ 14678-05-8 ]
  • 5
  • [ 96568-04-6 ]
  • [ 122-51-0 ]
  • [ 14678-05-8 ]
  • (Z)-2-(2,6-Dichloro-5-fluoro-pyridine-3-carbonyl)-3-(isoxazol-5-ylamino)-acrylic acid ethyl ester [ No CAS ]
  • 6
  • [ 60838-50-8 ]
  • [ 7803-49-8 ]
  • [ 14678-05-8 ]
YieldReaction ConditionsOperation in experiment
In water; at 80℃; for 3.0h; The 5-aminoisoxazole used as starting material was prepared as follows:- EPO <DP n="53"/>A 50% w/w solution of hydroxylaminbeta in water (6.6 m) and3-methoxyacrylonitrile (8.39 ml) were heated at 8O0C for 3 hours. The reaction mixture was cooled to room temperature and extracted with diethyl ether. The combined organic layers were washed with brine, dried (magnesium sulphate) and concentrated to a brown oil which solidifed on standing to give the title compound (3.87 g); NMR Spectrum: (DMSOd6) 4.88 (d, IH), 6.60 (s, 2H), 7.97 (d, IH); Mass Spectrum: M+ 83.
  • 7
  • C21H21ClN4O2 [ No CAS ]
  • [ 14678-05-8 ]
  • N-isoxazol-5-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In pyridine; for 18.0h; To a stirred slurry of 4-methyl-3-[6-(4-methylpiperazin-l-yl)-4-oxoquinazolin- 3(4H)-yl]benzoic acid (0.3 g) and DMF (0.05 ml) in methylene chloride (30 ml) at 350C was added thionyl chloride (0.3 ml). The resultant yellow solution was stirred at 45C for 1.5 hours. The reaction mixture was concentrated to give a yellow / orange solid. The solid was stirred in methylene chloride (30 ml) at room temperature with <strong>[14678-05-8]5-aminoisoxazole</strong> (0.11 g) and pyridine (0.2 ml) for 18 hours. The reaction mixture was washed with saturated NaHCO3 solution, brine and concentrated. The residue was purified by column chromatography on a silica column using initially methylene chloride and then a 9:1 mixture of methylene chloride and methanol as eluent. There was thus obtained the title compound (70 mg); NMR Spectrum: (DMSOd6) 2.19 (s, 3H), 2.25 (s, 3H), 2.49 (m, 4H), 3.30 (m, 4H), 6.43 (d, IH), 7.50 (d, IH), 7.62 (s, IH), 7.65 (m, 2H)3 8.08 (s, IH), 8.10 (m, IH), 8.13 (s, IH), 8.50 (d, IH), 12.04 (s, IH); Mass Spectrum: MH-H+ 444.
  • 8
  • [ 98349-24-7 ]
  • [ 122-51-0 ]
  • [ 14678-05-8 ]
  • ethyl 2-(2,4,5-trifluorobenzoyl)-3-(isoxazol-5-ylamino)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic anhydride; In methanol; chloroform; Example 37 Synthesis of ethyl 2-(2,4,5-trifluorobenzoyl)-3-(isoxazol-5-ylamino)acrylate (Compound No. 87) Ethyl 2,4,5-trifluorobenzoylacetate (1.50 g), 1.36 g of ethyl orthoformate and 2.80 g of acetic anhydride were combined, followed by heating at 130C for 3 hours. Excess ethyl orthoformate and acetic anhydride were distilled off. The residue was dissolved in 30 ml of chloroform. To the resulting solution, a solution of 512 mg of <strong>[14678-05-8]5-aminoisoxazole</strong> in 30 ml of methanol was added, followed by stirring at room temperature for 3 hours. The solvent was distilled off. The residue was purified using a silica gel column (hexane:chloroform = 1:1), whereby 1.74 g of the title compound was obtained as a colorless solid.
  • 9
  • [ 14678-05-8 ]
  • [ 17341-93-4 ]
  • [ 887624-84-2 ]
YieldReaction ConditionsOperation in experiment
53.9% With pyridine; In tetrahydrofuran; at 0℃; for 1.16667h; (4) 2,2,2-Trichloroethyl isoxazol-5-ylcarbamate; To a solution of <strong>[14678-05-8]isoxazole-5-amine</strong> (740 mg, 8.80 mmol) and pyridine (2.14 ml, 26.4 mmol) in tetrahydrofuran (10 ml) was added 2,2,2-trichloroethyl chloroformate (1.82 ml, 13.2 mmol) with ice-cooling and the mixture was stirred for 40 minutes with ice-cooling. To the mixture was further added 2,2,2-trichloroethyl chloroformate (1.82 ml, 13.2 mmol) with ice-cooling and the mixture was stirred for 30 minutes with ice-cooling, the reaction mixture was poured into ice-water and the mixture was extracted with ethyl acetate. The extract was washed with water and dried over anhydrous magnesium sulfate and the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (hexane : ethyl acetate = 1 : 1) to obtain the desired product (1.23 g, 53.9%) as a solid. 1H-NMR (CDCl3) delta; 4.87 (2H, s), 6.20 (1H, d, J = 2.1 Hz), 8.00 (1H, br s), 8.18 (1H, d, J = 2.1 Hz).
  • 10
  • [ 1070-71-9 ]
  • [ 14678-05-8 ]
YieldReaction ConditionsOperation in experiment
29.9% With sodium hydroxide; hydroxylamine hydrochloride; In methanol; water; at 30℃; for 12.0h; (3) Isoxazole-5-amine; A mixture of propiolonitrile (1.54 g, 30.2 mmol), hydroxylamine hydrochloride (2.10 g, 30.2 mmol), an aqueous 10% sodium hydroxide solution (12.1 ml, 30.2 mmol) and methanol (12 ml) was stirred at 30C for 12 hours. The reaction mixture was extracted with ethyl acetate. The extract was dried over anhydrous magnesium sulfate and the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate) to obtain the desired product (760 mg, 29.9%) as a solid. 1H-NMR (CDCl3) delta; 4.51 (2H, br s), 5.11 (2H, d, J = 2.1 Hz), 7.96 (2H, d, J = 2.1 Hz).
  • 11
  • [ 14678-05-8 ]
  • [ 348111-64-8 ]
  • [ 501921-81-9 ]
  • 12
  • (2E)-2-[(3-methyl-1H-indazol-5-yl)methylidene]-3-oxobutan-1-nitrile [ No CAS ]
  • [ 14678-05-8 ]
  • [ 1261289-71-7 ]
YieldReaction ConditionsOperation in experiment
69% In isopropyl alcohol;Reflux; Example 26-Methyl-4-(3-methyl-lH-indazol-5-yl)-4,7-dihydroisoxazolo[5,4-b]pyridine-5-carbonitrileA mixture of 50 mg (0.22 mmol) (2￡)-2-[(3-methyl-lH-indazol-5-yl)methylidene]-3-oxobutane- nitrile (Example 2A) and 19 mg (0.22 mmol) 1 ,2-oxazol-5-amine in propan-2-ol (1.0 ml) was stirred at reflux temperature overnight. The reaction mixture was then concentrated under reduced pressure, and the residue was purified by preparative RP-EtaPLC (acetonitrile/water + 0.1% TFA gradient) to yield 45 mg (69% of th.) of the racemic title compound.LC-MS (method 2): R, = 0.85 min; MS (ESIpos): m/z = 292 (M+Eta)+ 1H-NMR (400 MHz, DMSOd6): delta = 12.63 (br. s, IH), 10.91 (s, IH), 8.14 (s, IH), 7.55 (s, IH), 7.43 (d, IH), 7.19 (d, IH), 5.02 (s, IH), 2.48 (s, 3H), 2.16 (s, 3H) ppm.
  • 13
  • [ 14678-05-8 ]
  • [ 10397-30-5 ]
  • C11H9N3O4 [ No CAS ]
  • 14
  • [ 1450923-35-9 ]
  • [ 14678-05-8 ]
  • [ 1450920-98-5 ]
YieldReaction ConditionsOperation in experiment
25.2 mg With lithium hexamethyldisilazane; In tetrahydrofuran; for 0.916667h;Cooling with acetone-dry ice; A round bottom flask was charged with perfluorophenyl 4-(2-cyano-4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonate (44.1 mg, 0.080 mmol), <strong>[14678-05-8]isoxazol-5-amine</strong> (10.1 mg, 0.12 mmol, Matrix Scientific, Columbia, SC) and THF (1 mL) to give a a clear, colorless solution. The flask was cooled in a dry ice-acetone bath for 5 min, then lithium bis(trimethylsilyl)amide (1M in THF) (168 mu, 0.168 mmol) was added dropwise over 30 s to give a light-yellow solution. After 10 min, the flask was lowered into an ice bath for 45 min. Glacial acetic acid (1 drop) was added, and the mixture was concentrated under a vacuum. The product was purified by chromatography on silica gel (12g column with 0 to 10% MeOH/DCM) to give 4-(2-cyano-4-(trifluoromethyl)phenyl)-N-(isoxazol-5-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide (25.2 mg, 0.056 mmol) as a light-yellow solid. 1H NMR (400MHz, DMSO-d6) delta ppm 12.18 (br. s., 1 H), 8.42 (d, J= 2.1 Hz, 1 H), 8.34 (d, J= 2.0 Hz, 1 H), 8.11 (dd, J= 2.0, 8.9 Hz, 1 H), 7.76 (d, J= 8.6 Hz, 1 H), 7.30 (d, J= 2.2 Hz, 1 H), 7.23 (dd, J= 2.2, 8.7 Hz, 1 H), 6.80 (d, J= 8.6 Hz, 1 H), 5.77 (d, J= 1.9 Hz, 1 H), 4.40 - 4.35 (m, 2 H), 3.89 - 3.86 (m, 2 H). m/z (ESI) 451.4 (M+H)+.
25 mg With lithium hexamethyldisilazane; In tetrahydrofuran; for 0.916667h;Cooling with acetone-dry ice; A round bottom flask was charged with perfluorophenyl 4-(2-cyano-4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonate (44 mg, 0.080 mmol), <strong>[14678-05-8]isoxazol-5-amine</strong> (10 mg, 0.12 mmol, Matrix Scientific, Columbia, SC) and THF (1 mL) to give a a clear, colorless solution. The flask was cooled in a dry ice-acetone bath for 5 min, then lithium bis(trimethylsilyl)amide (1M in THF) (170 mul, 0.170 mmol) was added dropwise over 30 s to give a light-yellow solution. After 10 min, the flask was lowered into an ice bath for 45 min. Glacial acetic acid (1 drop) was added, and the mixture was concentrated under a vacuum. The product was purified by chromatography on silica gel (12g column with 0 to 10% MeOH/DCM) to give 4-(2-cyano-4-(trifluoromethyl)phenyl)-N-(isoxazol-5-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide (25 mg, 0.056 mmol) as a light-yellow solid. 1H NMR (400MHz, DMSO-d6) delta ppm 12.18 (br. s., 1 H), 8.42 (d, J = 2.1 Hz, 1 H), 8.34 (d, J = 2.0 Hz, 1 H), 8.11 (dd, J = 2.0, 8.9 Hz, 1 H), 7.76 (d, J = 8.6 Hz, 1 H), 7.30 (d, J = 2.2 Hz, 1 H), 7.23 (dd, J = 2.2, 8.7 Hz, 1 H), 6.80 (d, J = 8.6 Hz, 1 H), 5.77 (d, J = 1.9 Hz, 1 H), 4.40 - 4.35 (m, 2 H), 3.89 - 3.86 (m, 2 H). m/z (ESI) 451.4 (M+H)+. HRMS m/z Calculated for C19H14F3N4O4S [M+1]+ = 451.0688. Found [M+1]+ = 451.0685.
  • 15
  • [ 32315-10-9 ]
  • 4-(1-fluoro-1-((3-fluorophenyl)sulfonyl)ethyl)piperidine [ No CAS ]
  • [ 14678-05-8 ]
  • 4-(1-fluoro-1-((3-fluorophenyl)sulfonyl)ethyl)-N-(isoxazol-5-yl)piperidine-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% To a solution of 4-(1-fluoro-1-((3-fluorophenyl)sulfonyl)ethyl)piperidine (6.3, 0.050 g, 0.172 mmol) in THF (1 mL) at 0 C. was added DIEA (0.184 mL, 1.03 mmol) followed by triphosgene (0.017 g, 0.057 mmol). The reaction mixture was stirred for 15 minutes before the <strong>[14678-05-8]isoxazol-5-amine</strong> (0.014 g, 0.172 mmol) was added. The reaction mixture was stirred overnight at room temperature and then was diluted with EtOAc (5 mL) and was quenched with H2O (2 mL). The two layers were separated, and the organic layer was concentrated. The resulting residue was purified using reverse phase high pressure liquid chromatography (0-90% CH3CN in H2O (both containing 0.1% TFA)) to provide the desired product as a white solid (0.015 g, 42%). LC-MS (ES, m/z): 400 [M+H]+; 1H NMR (400 MHz, CDCl3): delta 8.06 (d, J=1.8 Hz, 1H), 7.70-7.62 (m, 1H), 7.60-7.48 (m, 2H), 7.30 (m, 2H), 6.14 (m, 1H), 4.18-4.00 (m, 2H), 2.99-2.83 (m, 2H), 2.62-2.49 (m, 1H), 2.30 (m, 1H), 1.94 (m, 1H), 1.51-1.33 (m, 5H) ppm.
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