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[ CAS No. 122-85-0 ] {[proInfo.proName]}

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Chemical Structure| 122-85-0
Chemical Structure| 122-85-0
Structure of 122-85-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122-85-0 ]

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Product Details of [ 122-85-0 ]

CAS No. :122-85-0 MDL No. :MFCD00003380
Formula : C9H9NO2 Boiling Point : -
Linear Structure Formula :CH3CONH(C6H4)C(O)H InChI Key :SKLUWKYNZNXSLX-UHFFFAOYSA-N
M.W : 163.17 Pubchem ID :73942
Synonyms :

Calculated chemistry of [ 122-85-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.14
TPSA : 46.17 ?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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.52 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 2.48 mg/ml ; 0.0152 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.308 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 122-85-0 ]

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

Application In Synthesis of [ 122-85-0 ]

* 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 [ 122-85-0 ]

[ 122-85-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 7504-94-1 ]
  • [ 122-85-0 ]
  • acetic acid-[4-(pyrimidin-2-ylhydrazono-methyl)-anilide] [ No CAS ]
  • 2
  • [ 2406-90-8 ]
  • [ 122-85-0 ]
  • acetic acid-{4-[(2-chloro-benzothiazol-6-ylimino)-methyl]-anilide} [ No CAS ]
  • 3
  • [ 69583-00-2 ]
  • [ 122-85-0 ]
  • [ 101281-51-0 ]
  • 4
  • [ 16375-88-5 ]
  • [ 122-85-0 ]
YieldReaction ConditionsOperation in experiment
91% With ammonium hydroxide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen; In ethanol; at 50℃; for 24h; General procedure: Under an air atmosphere, a Schlenk tube was charged with MCM-41-bpy-CuI (40 mg, 0.025 mmol), alcohol (0.5 mmol), TEMPO (4 mg, 0.025 mmol), aqueous ammonia (0.5 mmol, 25e28%, w/w) and EtOH (1.0 mL). The mixture was stirred at 50 C for 18-48 h. After completion of the reaction, the reaction mixture was cooled to room temperature, diluted with ethyl acetate (10 mL), and filtered. The MCM-41-bpy-CuI complex was washed with EtOH (2*5 mL), and Et2O (5 mL) and reused in the next run. The filtrate was concentrated under reduced pressure and the residue was purified by flash column chromatography on silica gel (petroleum/ethyl acetate=15:1 to 10:1) to provide the desired product.
86%Spectr. With bismuth vanadate; oxygen; In acetonitrile; at 40℃; under 760.051 Torr; for 3h;Schlenk technique; Irradiation; General procedure: Bismuth vanadate (32.3 mg, 100 mmol) was added to a Schlenkflask containing benzyl alcohol stock solution (1 mL, 0.1 mmol inacetonitrile) and acetonitrile (9 mL). The mixture was left to stirfor 30 min to disperse the catalyst under a dioxygen atmospherevia a balloon. The mixture was then irradiated with a 30W blueLED array at a distance of 2 cmwith an irradiance of 245mWcm2.The mixture reached ca. 40 C by the end of the reaction and afterirradiation, the catalyst was removed using centrifugation at4000 rpm for 30 min. For GC analysis, 1 mL of supernatant wastaken and 1 lL injected. For NMR analysis, the supernatant wasreduced in volume using a rotary evaporator at 65 mbar at 20 C,and the residue dissolved in d6-DMSO containing maleic acid asan internal standard.
Reference： [1]Advanced Synthesis and Catalysis,2019,vol. 361,p. 2262 - 2267
[2]Tetrahedron,2015,vol. 71,p. 8725 - 8731
[3]Synthetic Communications,2012,vol. 42,p. 2318 - 2326
[4]RSC Advances,2015,vol. 5,p. 81415 - 81428
[5]Advanced Synthesis and Catalysis,2019,vol. 361,p. 2262 - 2267
[6]Journal of Organic Chemistry,1988,vol. 53,p. 2154 - 2159
[7]Bulletin of the Chemical Society of Japan,1988,vol. 61,p. 1767 - 1772
[8]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1995,vol. 34,p. 968 - 974
[9]International Journal of Chemical Kinetics,1997,vol. 29,p. 9 - 16
[10]Journal of Chemical Research, Miniprint,1998,p. 2251 - 2272
[11]Journal of Chemical Research, Miniprint,1999,p. 2118 - 2135
[12]Journal of Chemical Research, Miniprint,2001,p. 562 - 585
[13]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,2000,vol. 39,p. 1258 - 1263
[14]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,2002,vol. 41,p. 493 - 499
[15]Journal of Physical Organic Chemistry,2002,vol. 15,p. 721 - 727
[16]Journal of the Indian Chemical Society,2004,vol. 81,p. 467 - 473
[17]Journal of Chemical Research,2004,p. 581 - 584
[18]Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical,2008,vol. 47,p. 669 - 676
[19]Journal of the Indian Chemical Society,2008,vol. 85,p. 496 - 501
[20]Chemistry of Materials,2011,vol. 23,p. 4844 - 4856
[21]Journal of Catalysis,2017,vol. 354,p. 152 - 159
  • 5
  • [ 122-85-0 ]
  • [ 16375-88-5 ]
YieldReaction ConditionsOperation in experiment
85% With sodium tetrahydroborate; In methanol; at 20℃; To a solution of 4-acetamidobenzaldehyde (10 g, 61.3 mmol) in methanol (100 mL) was added sodium borohydride (800 mg) at room temperature in portions. The reaction mixture was stirred over night, and the progress of reaction checked by TLC using 4:1 hexanes: EtOAc as eluent. Absence of starting material indicated the completion of reduction and the reaction mixture was concentrated in a rotavap. The residue was partitioned between water (25 mL) and ethyl acetate (4*50 mL) and the organic layer was washed with brine (25 mL). The ethyl acetate layer was dried over anhydrous sodium sulfate and the removal of the solvent gave the alcohol as a pale yellow solid, which was dried under high vacuum. 8.6 g (85%); 1H NMR (DMSO-d6): delta 2.0 (s, 3H), 4.5 (d, 2H), 5.2 (t, 1H), 7.25 (d, 2H), 7.55 (d, 2H), 9.95 (s, 1H).
85% With methanol; sodium tetrahydroborate; at 20℃; Preparation of 4-acetamidobenzyl alcohol. To a solution of 4-acetamidobenzaldehyde (10 g, 61.3 mmol) in methanol (100 mE) was added sodium borohydride (800 mg) at room temperature in portions. The reaction mixture was stirred over night, and the progress of reaction checked by TLC using 4:1 hexanes:EtOAc as eluent. Absence of starting material indicated the completion of reduction and the reaction mixture was concentrated in a rotavap. The residue was partitioned between water (25 mE) and ethyl acetate (4x50 mE) and the organic layer was washed with brine (25 mE). The ethyl acetate layer was dried over anhydrous sodium sulfate and the removal of the solvent gave the alcohol as a pale yellow solid, which was dried under high vacuum. 8.6 g (85%); ?H NMR (DMSO-d5): oe 2.0 (s, 3H), 4.5 (d, 2H), 5.2 (t, 1H), 7.25 (d, 2H), 7.55 (d, 2H), 9.95 (s, 1H) ppm.
61% With ReOBr2(2-(2-hydroxy-5-methylphenyl)benzotriazole-(H))(PPh3); phenylsilane; In tetrahydrofuran; for 1.33333h;Reflux; General procedure: In a typical experiment, to a mixture of carbonyl compound (1.0mmol) and [ReOBr2(hmpbta)(PPh3)] (5mol%) in THF (3mL) at reflux temperature was added PhSiH3 (2.0mmol). The reaction mixture was stirred under air atmosphere (the reaction times are indicated in the Table 4) and the progress of the reaction was monitored by TLC or 1H NMR. Upon completion, the reaction was quenched with 1equiv of tetrabutylammonium fluoride (TBAF) (1.0M THF) during 1h. Then, the reaction mixture was evaporated and purified by silica gel column chromatography with the appropriate mixture of n-hexane and ethyl acetate to afford the alcohols, which are all known compounds.
  • 7
  • [ 104-87-0 ]
  • [ 122-85-0 ]
  • [ 147804-55-5 ]
  • [ 57412-12-1 ]
  • [ 14527-51-6 ]
  • [ 106295-93-6 ]
  • 8
  • [ 122-85-0 ]
  • [ 62-53-3 ]
  • [ 16375-88-5 ]
  • N-(4-((phenylamino)methyl)phenyl)acetamide [ No CAS ]
  • 9
  • [ 122-85-0 ]
  • [ 13361-34-7 ]
  • 2-ethylhexyl 3-(4-acetylaminophenyl)-2-cyanoacrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% In isopropyl alcohol; a) Preparation of 2-ethylhexyl 3-(4-acetylaminophenyl)-2-cyanoacrylate A mixture of 35 g (0.18 mol) of 2-ethylhexyl cyanoacetate and 30 g (0.18 mol) of 4-acetamidobenzaldehyde in 300 ml of isopropanol is refluxed for 3 hours. The reaction mixture is then allowed to cool and is crystallized. The crystals formed are separated out by filtration and are recrystallized from a minimum amount of isopropanol. After filtration and drying, 33.3 g (54% yield) of 2-ethylhexyl 3-(4-acetylaminophenyl)-2-cyanoacrylate are obtained in the form of a pale yellow powder. Melting point: 119 C. UW absorption (as a solution in ethanol): λmax=351 nm, εmax=30 960, EI %=904 Elemental analysis for C20H26N2O3 calculated: C 70.15; H 7.65; N 8.18; O 14.02 found: C 70.08; H 7.65; N 8.16; O 14.03
  • 10
  • [ 18699-02-0 ]
  • [ 16375-88-5 ]
  • [ 122-85-0 ]
  • 11
  • [ 18699-02-0 ]
  • [ 16375-88-5 ]
  • [ 122-85-0 ]
  • [ 103-84-4 ]
  • 12
  • [ 1138324-46-5 ]
  • [ 122-85-0 ]
  • [ 1272598-59-0 ]
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Technical Information

? Acyl Group Substitution ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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; ;