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Product Details of [ 22726-00-7 ]

CAS No. :22726-00-7 MDL No. :MFCD00017127
Formula : C7H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ODJFDWIECLJWSR-UHFFFAOYSA-N
M.W : 200.03 Pubchem ID :89807
Synonyms :

Calculated chemistry of [ 22726-00-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.24
TPSA : 43.09 Ų

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.636 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.36 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.286 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 22726-00-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22726-00-7 ]

* 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.

  • Upstream synthesis route of [ 22726-00-7 ]
  • Downstream synthetic route of [ 22726-00-7 ]

[ 22726-00-7 ] Synthesis Path-Upstream   1~23

  • 1
  • [ 585-76-2 ]
  • [ 22726-00-7 ]
YieldReaction ConditionsOperation in experiment
87%
Stage #1: With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane; acetonitrile at 0℃; for 0.166667 h; Inert atmosphere
Stage #2: With ammonium hydroxide; ammonia; sodium hydroxide In dichloromethane; acetonitrile
In a round-bottomed two-neck flask 820 mg 3-bromobenzoic acid (4.0 mmol) were suspended in 14 mL of a 6: 1 DCM/MeCN mixture under argon and 600 mg HOBt (4.44 mmol) and 861 mg EDOHCI (4.4 mmol) were added under stirring. After 10 min the mixture became clear and was cooled to 0°C in an ice bath. In a round-bottomed flask 1.64 g NaOH (40 mmol) were added to 2.8 mL of a 28 percent NH4OH solution (20 mmol) and the resulting gaseous NH3 was bubbled into the reaction vessel after passing through a NaOH trap. After NH3-bubbling had ceased, the mixture was concentrated under reduced pressure, taken-up in AcOEt (60 mL), washed with 5 percent KHSO4 (2x30 mL), H20 (20 mL), 5 percent NaHC03 (3x20 mL) and brine (20 mL), dried over Na2SO4, filtered and evaporated to dryness under reduced pressure. 700 mg 3-bromobenzamide were obtained (87 percent yield).
Reference: [1] Patent: WO2017/12890, 2017, A1, . Location in patent: Page/Page column 28
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 2007, vol. 182, # 3, p. 657 - 666
[3] Tetrahedron Letters, 2005, vol. 46, # 40, p. 6879 - 6882
[4] Journal of Organic Chemistry, 2003, vol. 68, # 16, p. 6431 - 6434
[5] Chemische Berichte, 1871, vol. 4, p. 707
[6] Patent: WO2011/84402, 2011, A1, . Location in patent: Page/Page column 146
[7] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 10, p. 2544 - 2546
  • 2
  • [ 3132-99-8 ]
  • [ 22726-00-7 ]
YieldReaction ConditionsOperation in experiment
86% With hydroxylamine hydrochloride; sodium carbonate; scandium tris(trifluoromethanesulfonate) In water at 135℃; for 0.583333 h; Microwave irradiation; Sealed vial General MW procedure: A mixture of Sc(OTf)3 (10 mol percent, 49 mg), aldehyde (1 mmol), NH2OH*HCl (1 mmol, 69 mg) and Na2CO3 (1 mmol) was placed in a safe pressure regulation 10 mL pressurized vial containing H2O (1 mL). The vial was sealed with a 'snap-on' cap and irradiated in a single-mode CEM Discover Bench Mate microwave reactor at 300 W and 135 °C for 15-35 min. After the reaction was complete (periodic TLC monitoring), the mixture was allowed to cool to room temperature and was extracted with EtOAc (3 .x. 10 mL). The combined organic phase was dried over Na2SO4, filtered and the solvent was removed under vacuum. The leftover residue was purified by column chromatography on silica gel (EtOAc/hexane 3:7 as eluent) and then characterized based on their physical and spectral data.
63%
Stage #1: at -33℃; for 1 h; Inert atmosphere
Stage #2: at -33℃; for 1 h; Inert atmosphere; Reflux
General procedure: Under an argon atmosphere, liquid NH3 (25 mL) was condensedin a two-neck round-bottom flask immersed in a dry ice coolingbath and equipped with a dry ice reflux condenser. Aldehyde(7.34 mmol) was added, and the resulting solution (or suspension)was stirred for 1 h. KMnO4 (7.34 mmol, 1.16 g) was added,the cooling bath was removed, and the reaction mixture wasstirred for another hour with gentle reflux of NH3. Na2SO3 (22.0mmol, 2.78 g) was added, the reflux condenser was removed,and the NH3 was allowed to evaporate spontaneously. The darkbrownresidue was treated with 6 M HCl (30 mL), and theresulting precipitate was filtered, washed with H2O (100 mL)and sat. aq NaHCO3 (20 mL). All products were recrystallizedfrom EtOH.
63%
Stage #1: at -33℃; for 1 h; Inert atmosphere
Stage #2: for 1 h; Inert atmosphere; Reflux
General procedure: Under an argon atmosphere, liquid NH3 (25 mL) was condensedin a two-neck round-bottom flask immersed in a dry ice coolingbath and equipped with a dry ice reflux condenser. Aldehyde (7.34 mmol) was added, and the resulting solution (or suspension)was stirred for 1 h. KMnO4 (7.34 mmol, 1.16 g) was added,the cooling bath was removed, and the reaction mixture wasstirred for another hour with gentle reflux of NH3. Na2SO3 (22.0mmol, 2.78 g) was added, the reflux condenser was removed,and the NH3 was allowed to evaporate spontaneously. The darkbrownresidue was treated with 6 M HCl (30 mL), and theresulting precipitate was filtered, washed with H2O (100 mL)and sat. aq NaHCO3 (20 mL). All products were recrystallizedfrom EtOH.
56% With hydroxylamine hydrochloride; caesium carbonate In water; dimethyl sulfoxide at 125℃; for 48 h; General procedure: Aldehyde (0.5mmol), NH2OH·HCl (0.6mmol) and Cs2CO3 (0.6mmol) were stirred at 125°C for 48h in a 3:1 mixture of DMSO–H2O (2mL) under air. The progress of the reaction was monitored by TLC using ethyl acetate and hexane as eluent. After completion, the reaction mixture was cooled to room temperature and treated with water (1mL). The resulting mixture was extracted with ethyl acetate (3×5mL). Drying (Na2SO4) and evaporation of the solvent gave a residue that was purified on silica gel column chromatography using ethyl acetate and hexane. The purified products were identified by 1H NMR spectra and the melting points comparison with the literature data.

Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 44, p. 5851 - 5854
[2] RSC Advances, 2016, vol. 6, # 43, p. 37093 - 37098
[3] Advanced Synthesis and Catalysis, 2010, vol. 352, # 2-3, p. 288 - 292
[4] Synlett, 2014, vol. 25, # 9,
[5] Synlett, 2015, vol. 26, # 1, p. 84 - 86
[6] Tetrahedron Letters, 2014, vol. 55, # 20, p. 3192 - 3194
[7] Organic Letters, 2016, vol. 18, # 22, p. 5788 - 5791
[8] Applied Organometallic Chemistry, 2018, vol. 32, # 6,
  • 3
  • [ 51873-95-1 ]
  • [ 22726-00-7 ]
YieldReaction ConditionsOperation in experiment
80% With 2-nitro-1-naphthol; cobalt(II) diacetate tetrahydrate In water; acetonitrile at 80℃; for 24 h; General procedure: Aldoxime (0.25 mmol), cobalt acetate(II) tetrahydrate (6.2 mg, 0.025 mmol), 2-nitro-1-naphthol (9.5 mg, 0.05 mmol) and acetonitrile/H2O (0.01 + 0.24 mL, 4 v/vpercent of acetonitrile in water) were added to an oven-dried vial. The mixture was vigorously stirred at 80 °C for24 h and then diluted with ethyl acetate. Solvent was removed in vacuo, and the desired product was purified and isolated by silica gel column chromatography (ethyl acetate/n-hexane).
Reference: [1] RSC Advances, 2016, vol. 6, # 43, p. 37093 - 37098
[2] Applied Organometallic Chemistry, 2018, vol. 32, # 6,
[3] Catalysis Communications, 2015, vol. 60, p. 120 - 123
  • 4
  • [ 591-18-4 ]
  • [ 201230-82-2 ]
  • [ 22726-00-7 ]
YieldReaction ConditionsOperation in experiment
90% With ammonium hydroxide; 1,3,5,7-tetramethyl-2,4,8-trioxa-6-phenyl-6-phosphaadamantane; palladium diacetate In toluene at 120℃; for 20 h; Autoclave General procedure: To a 45 mL glass-lined autoclave, 1 (0.5 mmol), Pd(OAc)2 (0.01mmol), CYTOP®292 (0.02mmol), aqueous ammonia (0.2 mL) and toluene (10 mL) were sequentially added. After sealing, the autoclave was purged three times with carbon monoxide and pressurized with 100 psi of CO. The resulting mixture was then heated at 100 °C for 20 h. The autoclave was removed from the oil bath and cooled to room temperature prior to the release of excess carbon monoxide. The reaction mixture was concentrated by rotary evaporator, and purified by flash chromatography on silica gel with a mixture of hexanes and ethyl acetate (2:1to 1:2) as the eluent to afford the products.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 40, p. 5496 - 5499
  • 5
  • [ 6952-59-6 ]
  • [ 22726-00-7 ]
YieldReaction ConditionsOperation in experiment
85% With C20H24ClNO2Ru; sodium hydroxide In isopropyl alcohol at 79.84℃; for 4 h; Inert atmosphere; Schlenk technique General procedure: To a stirred solution of half-sandwich ruthenium complex (0.25molpercent) in 2.0mL of isopropanol were added NaOH (0.3mmol) and benzonitrile (0.3mmol) followed by stirring for 4h at 353K. After completion of the reaction (monitored by TLC), the resulting solution was evaporated to dryness at reduced pressure. The crude products loaded directly onto a column of silica gel and purified by column chromatography to yield the corresponding amides [15].
82% With dihydrogen peroxide; potassium carbonate In water; dimethyl sulfoxide at 0 - 20℃; for 0.5 h; Step 54a: 3-Bromobenzamide (Compound 0601-142)To a solution of m-bromobenzonitrile (2 g, 10 mol) in DMSO (6 mL) was added 30percent H202 (5 g, 13 mmol) and K2C03 at 0°C, and stirred at room temperature for 30 min. The mixture was poured into water and filtered, the solid was washed with water, dried to got the compound 0601-142 (1.8 g, 82percent) as a white solid. LCMS: 200 [M+l]+; 1H NMR (400 MHz, DMSO-de) δ 7.41 (t, J= 8.0 Hz, 1H), 7.50 (s, 1H), 7.70(dd, J = 8.0, 0.8 Hz, 1H), 7.85 (d, J= 8.0 Hz, 1H), 8.03 (t, J= 1.6 Hz, 1H), 8.06 (s, 1H).
82% With dihydrogen peroxide; potassium carbonate In water; dimethyl sulfoxide at 0 - 20℃; for 0.5 h; Step 54a: 3-Bromobenzamide (Compound 0601-142)[0425]To a solution of m-bromobenzonitrile (2 g, 10 mol) in DMSO (6 mL) was added 30percent H2O2 (5 g, 13 mmol) and K2CO3 at 0° C., and stirred at room temperature for 30 min. The mixture was poured into water and filtered, the solid was washed with water, dried to got the compound 0601-142 (1.8 g, 82percent) as a white solid. LCMS: 200 [M+1]+; 1H NMR (400 MHz, DMSO-d6) δ 7.41 (t, J=8.0 Hz, 1H), 7.50 (s, 1H), 7.70 (dd, J1,2=8.0, 0.8 Hz, 1H), 7.85 (d, J=8.0 Hz, 1H), 8.03 (t, J=1.6 Hz, 1H), 8.06 (s, 1H)
82% With dihydrogen peroxide; potassium carbonate In dimethyl sulfoxide at 0 - 20℃; for 0.5 h; To a solution of DMSO (6mL) in m- bromobenzonitrile (2g, 10mol), with the addition of 30percent H2O2 (5g, 13mmol) and K2CO3 at 0 , and the mixture was stirred for 30 minutes at room temperature. The mixture was filtered and poured into water and the solid was washed with water, dried, The compound was prepared 0601-142 as a white solid solid (1.8g, 82percent).
81% at 120℃; for 15 h; Green chemistry General procedure: Ni NPs/HT (0.05 g) is placed in a heavy-walled pressure tube, followed by the addition of water (4 ml) and benzonitrile (1 mmol), and the reaction mixture is vigorously stirred at 120 °C in an oil bath for the specified time in tables. The progress of the reaction in each case was monitored by TLC analysis. After completion of the reaction, the reaction mixture is extracted with ethyl acetate, after the extraction, the catalyst is removed by filtration, and the filtrate is cooled to 0 °C, and white crystals are precipitated from the filtrate. The crystalline product was obtained by simple filtration and dried in vacuo at room temperature to give analytically amide product. In cases where the product not precipitated out, the reaction mixture was extracted with ethyl acetate, subsequent purification by column chromatography on silica gel provided amide product.#10;#10;
80% With sodium perborate In 1,4-dioxane; water at 80℃; for 16 h; 3-Bromobenzoic acid amide. To a solution [OF 3-BROMOBENZONITRILE (0. 91] g, 5 mmol) in dioxane (19 mL), [NABO3 4H2O] (2.12 g, 13.78 mmol) and [HA0] (19 mL) were added. The mixture was stirred at [80 C] 16 hours (h), cooled, added [OF H2O] and extracted with [CH2CK.] The combined organic layers were dried over [NA2S04] and evaporated. Purification of the residue by column chromatography (hexane/EtOAc 2: 8) and recrystallization gave the desired product as colorless tablets. Yield 80percent (EtOH). Mp: [156-7 C] (lit. [156 C)] (Pearson, D. E. et al., J. Org. [CLTEM.,] 28: 3147-3149, (1963) ). MS [(EI)] : mlz 199 (M+); 183 (100percent).

Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 7, p. 3822 - 3828
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 8, p. 974 - 975
[3] Synthetic Communications, 2003, vol. 33, # 2, p. 207 - 212
[4] Journal of Organic Chemistry, 2015, vol. 80, # 8, p. 4148 - 4151
[5] ChemSusChem, 2011, vol. 4, # 1, p. 104 - 111
[6] Chemistry - A European Journal, 2008, vol. 14, # 22, p. 6601 - 6605
[7] RSC Advances, 2015, vol. 5, # 9, p. 6365 - 6371
[8] Organometallics, 2011, vol. 30, # 20, p. 5442 - 5451
[9] Catalysis Science and Technology, 2015, vol. 5, # 5, p. 2865 - 2868
[10] Organometallics, 2010, vol. 29, # 17, p. 3955 - 3965
[11] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 11, p. 1571 - 1579
[12] European Journal of Organic Chemistry, 2017, vol. 2017, # 14, p. 1870 - 1875
[13] Polyhedron, 2017, vol. 138, p. 1 - 6
[14] Patent: WO2011/130628, 2011, A1, . Location in patent: Page/Page column 191
[15] Patent: US2013/102595, 2013, A1, . Location in patent: Paragraph 0425
[16] RSC Advances, 2014, vol. 4, # 108, p. 63466 - 63474
[17] Patent: JP2015/187145, 2015, A, . Location in patent: Paragraph 0367
[18] Chemistry - A European Journal, 2009, vol. 15, # 35, p. 8695 - 8697
[19] Catalysis Communications, 2012, vol. 29, p. 109 - 113
[20] Journal of Medicinal Chemistry, 2004, vol. 47, # 21, p. 4998 - 5008
[21] Patent: WO2004/33422, 2004, A2, . Location in patent: Page 60
[22] Chemistry - A European Journal, 2010, vol. 16, # 32, p. 9808 - 9817
[23] Green Chemistry, 2014, vol. 16, # 4, p. 2136 - 2141
[24] Chemical Communications, 2014, vol. 50, # 61, p. 8303 - 8305
[25] Catalysis Science and Technology, 2015, vol. 5, # 3, p. 1953 - 1960
  • 6
  • [ 2039-86-3 ]
  • [ 22726-00-7 ]
YieldReaction ConditionsOperation in experiment
82%
Stage #1: at 80℃; for 2 h; Sealed tube; Green chemistry
Stage #2: at 80℃; for 1 h; Sealed tube; Green chemistry
General procedure: A sealed tube equipped with a magnetic stirring bar was charged with styrene 1 (1.0mmol), NBS (2.0 mmol) and water (2.0mL) at room temperature. The resulting mixture was heated to 80 °C for 2h. After disappearance of the reactant (monitored by TLC), reaction mixture was cooled to room temperature. To this reaction mixture molecular iodine (2.2 mmol) and 30percent aq. ammonia solution or n-butylamine (10 mmol) were added and it was heated to 80 °C for 1h. After completion of the reaction (monitored by TLC), saturated Na2S2O3 solution (10 mL) was added to the reaction mixture, and it was extracted with ethyl acetate (2×10 mL). The organic layer was washed with brine solution (10 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure. The residue obtained was purified by column chromatography on 60–120 mesh silica gel using ethyl acetate: n-hexane (1:2) as the eluent to obtain the corresponding aromatic amide 2.
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 29, p. 2820 - 2823
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 46, p. 9889 - 9894
  • 7
  • [ 1711-09-7 ]
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Reference: [1] American Chemical Journal, 1897, vol. 19, p. 344
[2] Patent: US6518257, 2003, B1,
[3] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 10, p. 2544 - 2546
  • 8
  • [ 3132-99-8 ]
  • [ 6952-59-6 ]
  • [ 22726-00-7 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 17, p. 5889 - 5894
  • 9
  • [ 2142-63-4 ]
  • [ 22726-00-7 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 27, p. 22749 - 22753
  • 10
  • [ 3544-24-9 ]
  • [ 22726-00-7 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 55, p. 14622 - 14626
  • 11
  • [ 15852-73-0 ]
  • [ 22726-00-7 ]
  • [ 105946-57-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2010, vol. 352, # 14-15, p. 2588 - 2598
  • 12
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Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 1, p. 260 - 266
  • 13
  • [ 591-17-3 ]
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Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 29, p. 7250 - 7253
  • 14
  • [ 3132-99-8 ]
  • [ 6952-59-6 ]
  • [ 22726-00-7 ]
  • [ 51873-95-1 ]
Reference: [1] Green Chemistry, 2011, vol. 13, # 2, p. 384 - 389
  • 15
  • [ 18523-22-3 ]
  • [ 22726-00-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 46, p. 9889 - 9894
  • 16
  • [ 24398-88-7 ]
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Reference: [1] Chemische Berichte, 1871, vol. 4, p. 707
  • 17
  • [ 86650-60-4 ]
  • [ 22726-00-7 ]
  • [ 585-76-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, # 4, p. 675 - 680[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 4, p. 766 - 771
  • 18
  • [ 591-50-4 ]
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  • [ 63710-33-8 ]
Reference: [1] Synthesis, 2010, # 6, p. 908 - 910
  • 19
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  • [ 15852-73-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1927, p. 390,400[2] Chem. Zentralbl., 1924, vol. 95, # II, p. 1404
  • 20
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Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1927, p. 390,400[2] Chem. Zentralbl., 1924, vol. 95, # II, p. 1404
[3] Journal of the American Chemical Society, 1959, vol. 81, p. 3725,3726
  • 21
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  • [ 4637-24-5 ]
  • [ 342617-08-7 ]
Reference: [1] Patent: CN102516115, 2016, B, . Location in patent: Paragraph 0409; 0410
  • 22
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  • [ 342617-08-7 ]
Reference: [1] Patent: US2010/113512, 2010, A1,
[2] Patent: WO2011/84402, 2011, A1,
  • 23
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  • [ 342617-08-7 ]
Reference: [1] Patent: US2011/124559, 2011, A1,
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