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[ CAS No. 36635-61-7 ] {[proInfo.proName]}

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Chemical Structure| 36635-61-7
Chemical Structure| 36635-61-7
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Product Citations

Product Citations

Wang, Feijun ; Frankowski, Kevin J. ; DOI: PubMed ID:

Abstract: We developed an electrochemical carboamidation sequence that affords either cyclic β-amidoamine products via direct functionalization or linear hydroxybisamide products via a ring opening pathway. The reaction pathway was dependent on the nature of the N-acyl activating group, with carbamate groups favoring direct isocyanide addition to the N-acyliminium ion intermediate and the benzoyl activating group favoring the ring opening–functionalization pathway. Both protocols are one-pot reaction sequences, have general applicability, and lead to peptide-like products of greatly increased molecular complexity.

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Product Details of [ 36635-61-7 ]

CAS No. :36635-61-7 MDL No. :MFCD00000005
Formula : C9H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :CFOAUYCPAUGDFF-UHFFFAOYSA-N
M.W : 195.24 Pubchem ID :161915
Synonyms :

Calculated chemistry of [ 36635-61-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.82
TPSA : 42.52 ?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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.6 mg/ml ; 0.00822 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 3.07 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.121 mg/ml ; 0.000619 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 36635-61-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:2811
Hazard Statements:H301+H311+H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 36635-61-7 ]

* 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 [ 36635-61-7 ]

[ 36635-61-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 36635-61-7 ]
  • [ 100-52-7 ]
  • [ 1006-68-4 ]
YieldReaction ConditionsOperation in experiment
77% With potassium carbonate; at 80℃; for 1.5h; General procedure: To a solution of p-anisaldehyde (1.22 mL, 10.0 mmol) in MeOH (25 mL) were added K2CO3 (1.52 g, 11.0 mmol) and TosMIC (1.08 g, 5.50mmol). The reaction mixture was stirred for 1.5 h at 80 C, cooled down to rt, quenched with H2O, and diluted with EtOAc. After removal of the organic layer, the aqueous layer was extracted with EtOAc. The organic layer was combined, dried over Na2SO4, filtered, and concentrated in vacuo. Flash chromatography (3:1 hexanes/EtOAc) afforded 5-(4-methoxyphenyl)oxazole (1) (955 mg, 99%) as a pale yellow solid
61% With potassium carbonate; In methanol; for 2h;Reflux; To a stirred solution of benzaldehyde (1.06 g, 10mmol) and tosylmethyl isocyanide (2.15 g, 11 mmol) in methanol (60 mL) was added K2CO3 (2.76 g, 20mmol) in portions over 10 min. Then the mixture was heated to reflux for 2 h. The mixture was cooled to room temperature, filtered and the filtrate was concentrated under reduced pressure. The resulting residue was purified by silica gel column chromatography to afford 5-phenyloxazoleas a light pink solid (0.88 g, 61% yield).
With potassium carbonate; In methanol;Reflux; General procedure: To a solution of 3,4-bis(benzyloxy)benzaldehyde(3.0 g, 9.4 mmol, 1 eq) and p-toluenesulfonylmethylisocyanide (TosMIC) (2.0 g, 10.3 mmol,1.1 eq) in MeOH (47 mL) was added potassium carbonate (2.6 g, 18.9 mmol, 2 eq). Thereaction mixture was heated overnight in refluxing MeOH. The solvent was removed underreduced pressure and the crude product was agitated into water at 0 C. A yellow precipitateappeared and was collected by filtration and dried under vacuum (3.1 g, 91 %).
With potassium carbonate; In methanol; for 4h;Inert atmosphere; Reflux; General procedure: Potassium carbonate (K2CO3) (0.28 g, 2 mmol) was added into the solution of TosMIC (0.23g, 1.2 mmol) in dry methanol (10 mL). Aromatic aldehyde (1) (1 mmol) was then added and the whole mixture was refluxed for 4 h under inert atmosphere (N2). The mixture was allowed to come to room temperature and was concentrated in vacuo under reduced pressure to make it free from methanol. It was then diluted with dichloromethane (50 mL).The organic mixture was washed with 3 % HCl (20 mL), water (20 mL) and brine (25 mL). Organic layer was dried using anhydrous sodium sulphate and then concentrated in vacuo under reduced pressure. This was then purified by column chromatography using petroleum ether-ethyl acetate (4:1) as eluent to get the product as almost colourless solid (2a, 2b). The compound was further confirmed by the spectroscopic data.

  • 2
  • [ 36635-61-7 ]
  • [ 42059-80-3 ]
  • 4-(2-hydroxy-5-nitro-benzoyl)-2-[(4-methylphenyl)sulfonyl]pyrrole [ No CAS ]
  • 3
  • [ 36635-61-7 ]
  • [ 399-25-7 ]
  • [ 541-41-3 ]
  • [ 1173094-27-3 ]
  • [ 1173094-30-8 ]
  • 4
  • [ 1192-16-1 ]
  • [ 36635-61-7 ]
  • [ 1239717-06-6 ]
  • 5
  • [ 36635-61-7 ]
  • [ 589-15-1 ]
  • [ 54523-47-6 ]
  • 6
  • [ 36635-61-7 ]
  • [ 31680-08-7 ]
  • 5-(4-methoxy-3-nitrophenyl)oxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
87.2% With potassium carbonate; In methanol; for 6h;Reflux; Tosylmethyl isocyanide (3.91 g, 20 mmol) and potassium carbonate (2.77 g, 20 mmol) were added to a stirred solution of <strong>[31680-08-7]4-methoxy-3-nitrobenzaldehyde</strong> 18 (3.63 g, 20 mmol) in methanol(60 mL). The mixture was refluxed for 6 h. Water (30 mL) was added at 60-70 C. After cooling to room temperature, the mixture was stirred for a further 1 h. Following an additional 30 min of stirring at 0-5 C, the resulting precipitate was isolated by filtration, rinsing with cold water, and dried for 24 h at 45 C in vacuum.The product 19 precipitated as a yellow solid in a yield of 3.84 g (87.2%), mp 179-181 C. 1H NMR (400 MHz, CDCl3) d (ppm): 4.01 (s,3H), 7.17 (d, J 8.8 Hz, 1H), 7.35 (s, 1H), 7.82 (dd, J 2.0, 8.8 Hz, 1H),7.93 (s, 1H), 8.13 (d, J 2.0 Hz, 1H). 13C NMR (100 MHz, CDCl3)d (ppm): 56.72, 114.15, 120.63, 121.71, 121.80, 129.77, 139.85, 149.21,150.63, 152.79. HRMS (ESI) m/z: 221.0556. Calcd. For C10H9N2O4:221.0557 [M+H]+.
  • 7
  • [ 3012-80-4 ]
  • [ 36635-61-7 ]
  • [ 1584696-33-2 ]
  • 8
  • [ 36635-61-7 ]
  • [ 100-51-6 ]
  • [ 1006-68-4 ]
YieldReaction ConditionsOperation in experiment
95% With 1,3-dimethylbarbituric acid; potassium hydroxide; In acetonitrile; at 80℃; General procedure: A mixture of benzyl alcohol (2.50 mmol) with mentioned catalytic systems in the acetonitrile (3 mL) was stirred under air blowing at 80C. The solution of 2-amino pyridine (0.10 g, 1.00 mmol) and cyclohexyl isocyanide (0.11 g, 1.00 mmol) in acetonitrile (2 mL) were added to the reaction mixture and followed by stirring at 80C. The progress of the reaction was monitored by TLC. After the compellation of the reaction, the catalyst was separated by filtering and the solvent was evaporated. The solid residue was washed with deionized water and crystalized in ethanol.
83% General procedure: To a solution of (het)aryl methyl alcohol (4.6 mmol) in DMSO (2 mL), T3P (5.5 mmol, 50%solution in ethyl acetate) was added at 0 C followed by triethylamine (9.2 mmol) undernitrogen atmosphere. The mixture was stirred at room temperature for 1.5 h. After completionof the reaction (monitored by TLC), KOH (69.0-92.0 mmol) in water-ethanol (1:1::v;v) mixture (3mL) was added drop wise to the reaction mixture at 0 C and stirred for 5 min followed byTosMIC (5.0 mmol) addition. The reaction was monitored by TLC and evaporated the ethanolfrom reaction mixture under reduced pressure, followed by dilution with ethyl acetate (2 x 25mL). The organic layer was washed with water (2 x 20 mL) and brine solution (2 x 20 mL). Then,the organic layer was dried over anhydrous sodium sulphate and concentrated in vacuum toafford crude product. The crude was purified by column chromatography over silica gel (60-120mesh) using appropriate ratios (8:2) of hexane:ethyl acetate mixture as an eluent.
  • 9
  • [ 36635-61-7 ]
  • [ 100-39-0 ]
  • [ 1006-68-4 ]
YieldReaction ConditionsOperation in experiment
90% General procedure: Stirred the mixture of benzyl bromide (2.9 mmol) and NaHCO3 (4.3 mmol) for 5 min followed bythe addition of DMSO (1 mL) at room temperature and reaction was monitored by TLC. Further,drop wise addition of KOH (4.3-5.8 mmol) in water-ethanol (1:1::v:v) mixture (3 mL) at 0 C andstirred for 5 min followed by the addition of TosMIC (5.0 mmol), then continued the stirring for2-3 h. After completion of the reaction (monitored by TLC), evaporated the ethanol fromreaction mixture under reduced pressure, followed by dilution with ethyl acetate (2 x 25 mL).The organic layer was washed with water (2 x 20 mL) and brine solution (2 x 20 mL). Then, theorganic layer was dried over anhydrous sodium sulphate and concentrated under reducedpressure to afford crude product. The crude was purified by column chromatography over silicagel (60-120 mesh) using appropriate ratios (8:2) of hexane:ethyl acetate mixture as an eluent.
  • 10
  • [ 36635-61-7 ]
  • [ 146137-78-2 ]
  • 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With potassium carbonate; In methanol; at 70℃; for 2h;Sealed tube; To an oven dried 20 mL scintillation vial under ambient atmosphere, was added 2-fluoro-5-trifluoromethyl benzaldehyde (768 mg, 4.00 mmol, 1.0 equiv), TosMic (929 mg, 4.76 mmol, 1.2equiv), K2CO3 (1.82 g, 13.2 mmol, 3.3 equiv) and MeOH (8.5 mL). The vial was sealed with a Teflon lined cap and stirred at 70 C for 2 h. Two of these same reactions were set up and combined for purification. At the end of the reaction the reaction vials were cooled to room temperature and the reaction mixture was filtered to remove the solid residues. The filtrate was concentrated and chromatographed on a silica gel column using the Biotage flash purification system (Rf = 0.50 in 90% hexanes/10% ethyl acetate) yielded product 13 as a pale yellow solid (778 mg, 42% yield). mp = 43-44 C. IR (neat): 1509, 1342, 1319, 1265, 1233, 1165, 1141, 1072, 1041, 949, 899, 891, 847, 826, 682, 640, 619, 585 cm-1. 1H NMR (CDCl3): δ 8.07 (dd, J = 6.5, 2.2 Hz, 1H), 8.00 (s, 1H), 7.62-7.58 (m, 1H), 7.59 (d, J = 4.1 Hz, 1H), 7.30 (t, J = 9.5 Hz, 1H). 13C NMR (CDCl3): δ 160.2 (d, J = 256 Hz), 150.7, 144.5 (d, J = 3.3 Hz), 127.5 (qd, J = 33, 3.6 Hz), 126.9 (d, J = 13.0 Hz), 126.7 (dq, J = 9.5, 3.6 Hz), 123.7 (m), 123.4 (q, J = 270 Hz), 117.0 (d, J = 14.5 Hz), 116.7 (d, J = 22.4 Hz). HRMS Calcd for C10H5F4NO 231.0307; Found: 231.0312.
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