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Chemical Structure| 7298-67-1
Chemical Structure| 7298-67-1
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Product Details of [ 7298-67-1 ]

CAS No. :7298-67-1 MDL No. :MFCD00100490
Formula : C10H11NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DIQSYMRVTOVKQT-UHFFFAOYSA-N
M.W : 193.20 Pubchem ID :81720
Synonyms :

Calculated chemistry of [ 7298-67-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.97
TPSA : 66.4 Ų

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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 3.25 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 2.11 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.546 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 7298-67-1 ]

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

Application In Synthesis of [ 7298-67-1 ]

* 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 [ 7298-67-1 ]
  • Downstream synthetic route of [ 7298-67-1 ]

[ 7298-67-1 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 7298-67-1 ]
  • [ 28177-69-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3353 - 3362
  • 2
  • [ 51-66-1 ]
  • [ 75-36-5 ]
  • [ 7298-67-1 ]
YieldReaction ConditionsOperation in experiment
90% With aluminum (III) chloride In carbon disulfide for 1.5 h; Acetyl chloride (25 ml, 0.352 mol) was added to a stirred suspension of 9 (20 g, 0.121 mol) in carbon disulfide (50 ml). Aluminum chloride (55 g, 0.412 mol) was added step by step. The mixture was then heated at 80-90 °C. After 90 min, the solvent was evaporated under vacuum. Crushed ice and water was added cautiously to the residue. The resulting precipitate was collected by filtration and washed with water. The crude product was then dissolved in an aqueous solution of sodium hydroxide 5percent (w/v) and filtered through Celite.(R).. The filtrate was then acidified to pH 1 by addition of concentrated hydrochloric acid. The title compound was collected by filtration, washed with water and dried (21.05 g, 90percent): mp: 162-164 °C; IR (KBr) ν: 3452 cm-1 (O-H), 1657 (CO) cm-1; 1H NMR (DMSO-d6, 500 MHz): δ: 2.02 (s, 3H, -NHCOCH3), 2.58 (s, 3H, -COCH3), 6.90 (d, 1H, 5-H), 7.65 (dd, 1H, 6-H), 8.06 (s, 1H, 2-H), 9.89 (s, 1H, -NHCOCH3), 11.54 (s, 1H, -OH). Anal. (C10H11NO3) theoretical: C, 62.17; H, 5.74; N, 7.25. Found: C, 62.35; H, 5.82; N, 7.19.
90% With aluminum (III) chloride In carbon disulfide at 80 - 90℃; for 1.5 h; To the suspension of /V-(4-methoxyphenyl)acetamide (20 g) in carbon disulfide (50 ml_) and acetyl chloride (25 ml_) was added aluminum chloride (55 g) portionwise. The reaction mixture was heated at 80-90°C for 90 min, then evaporated under reduced pressure. The residue was suspended in water and ice and the insoluble material was collected by filtration. The product was dissolved in a 5percent aqueous solution of sodium hydroxide. The solution was treated with charcoal, filtered and acidified with 12N HCI. The precipitate was collected by filtration, washed with water and dried (yield: 90percent); melting point: 162-164°C.
87% With aluminum (III) chloride In dichloromethane for 6 h; Heating / reflux To a stirring suspension of [N- (4-METHOXY-PHENYL)-] acetamide (5.253 g, 32 mmol) and acetyl chloride (6.6 ml, 93 mmol, 2.9 equ) in dichloromethane (55 ml) was added aluminium trichloride (14.55 g, 109 mmol, 3.4 equ) in portions over 90 minutes. The reaction was then heated to reflux for 4.5 hours and cooled overnight. The mixture was poured onto ice then extracted into dichloromethane (5x), dried [(MGSO4)] and concentrated in vacuo to give [N- (3-] acetyl-4-hydroxy-phenyl) -acetamide (5.336 g, [87 percent)] as a pale green solid. [H] nmr (400 MHz, CDC13) 2.19 (s, 3H) 2.63 (s, 3H) 6.94 (d, [1H,] 9 Hz) 7.12 (brs, [1H,] NH) 7.33 (dd, 1H, 2.6+9 Hz) 8.17 (d, 1H, 2.6 Hz) 12.12 (s, 1H). [13C] nmr (100 MHz, CDC13) 24.71 (CH3) 27.16 [(CH3)] 119.08 (CH) 119.60 (Q) 122.94 (CH) 129.58 (CH) 159.62 (Q) 168.86 (Q) 204.84 (Q). EI+ 193.1 [(100percent, M")] 151.1 (91percent, [[M-AC] +) CLOHLLNO3] Calc. [193.] 0739 Found 193.0740.
87% With aluminum (III) chloride In dichloromethane for 6 h; Reflux Method AA. Preparation of Intermediate ll-F (Scheme 2). To a stirring suspension of Intermediate ll-E (32 mmol) and acetyl chloride (93 mmol) in DCM, aluminium trichloride (109 mmol) was added in portions over 90 min. The reaction was then heated to reflux for 4.5 h and cooled overnight. The mixture was poured onto ice, then extracted with DCM (5x), dried (MgS04) and concentrated in vacuo to give Intermediate ll-F. Further purification of this product was achieved with crystallization from diethyl ether. To a stirring suspension of Intermediate ll-E (32 mmol) and acetyl chloride (93 mmol) in DCM, aluminium trichloride (109 mmol) was added in portions over 90 min. The reaction was then heated to reflux for 4.5 h and cooled overnight. The mixture was poured onto ice, then extracted with DCM (5x), dried (MgS04) and concentrated in vacuo to give Intermediate ll-F. Further purification of this product was achieved with crystallization from diethyl ether.
84.1% With aluminum (III) chloride In dichloromethane for 12 h; Reflux Intermediate 2 (4.2 g, 0.025 mol) was dissolved in 120 mL of CH2Cl2. AlCl3 (13.3 g, 0.1 mol) and acetylchloride (7.9 g, 7.4 mL, 0.1 mol) were added slowly to this solution in an ice/water bath. The reaction mixture was then heated to reflux for 12 h. Then the reaction were quenched by ice water, and the supernatant was abandon. Then flake ice and 1 N HCl/ice water were added to the mixture for 30 min with stir. The reaction mixture was concentrated under reduced pressure and the residue was purified via column chromatography to give the compound 3 as yellow-green solid (4.13 g, 84.1percent yield). m.p. 162-164 °C. 1H NMR (300 MHz, DMSO-d6) δ 11.55 (s, 1H), 9.93 (s, 1H), 8.06 (d, J = 2.58 Hz, 1H), 7.65 (dd, J = 2.62, 8.90 Hz, 1H), 6.91 (d, J = 8.90 Hz, 1H), 2.58 (s, 3H), 2.01 (s, 3H). HRMS(ESI): calcd for C10H12NO3 [M+H]+ 194.0812, found 194.0815.
78%
Stage #1: With aluminum (III) chloride In dichloromethaneReflux
Stage #2: With water In dichloromethane for 0.5 h; Cooling with ice
Aluminium chloride (56.0 g, 420 mmol) was added in four portions over 45 min to a mixture of 4-acetamidoanisole (20.0 g, 121 mmol) and acetyl chloride (25.8 mL, 363 mmol) in dichloromethane (190 mL).
After addition of the first portion, the mixture became clear, and after addition of all four portions, a suspension formed again.
The mixture was then heated at reflux for 4.5 h, after which it was cooled and poured into ice/water and vigorously stirred for 30 min.
The resultant slurry was filtered and washed with water and the solid was dried to afford the acetophenone (4) as a light green powder (18.2 g, 78percent), m.p 163-167° C. 1H NMR (399.7 MHz, CDCl3) δ 2.18 (s, 3H, CH3CON); 2.62 (s, 3H, CH3COAr); 6.93 (d, 1H, J3,4 9.0 Hz, H3); 7.34 (dd, 1H, J3,4 9.0, J4,6 2.6 Hz, H4); 8.17 (d, 1H, J4,6 2.6 Hz, H6); 12.10 (s, 1H, NH).
4.68 g With aluminum (III) chloride In dichloromethane for 12 h; Reflux The crude 2 (5.10 g, 30.87 mmol) was dissolved in dichloromethane(120 mL) with stirring and cooling, to which aluminiumchloride and acetyl chloride were added quickly. Then the mixture was heated to reflux for 12 h. After cooling to room temperature,the supernatant liquid of the mixture was poured into 100 mL ice-cold water, while the underlayer residue was stirred with 4percentaqueous HCl for another half an hour. The precipitate was filtratedthrough buchner funnel and dried to give a yellow-green solid of4.68 g (24.22 mmol, 78percent). 1H NMR (300 MHz, DMSO-d6): d 11.55(s, 1H), 9.93 (s, 1H), 8.06 (d, J = 2.58 Hz, 1H), 7.65 (dd, J = 2.6,8.9 Hz, 1H), 6.91 (d, J = 8.9 Hz, 1H), 2.58 (s, 3H), 2.01 (s, 3H); HRMS(ESI): calcd. For C10H12NO3 [M+H]+ 194.0812, found 194.0815.

Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 13, p. 3919 - 3928
[2] Patent: WO2012/107262, 2012, A1, . Location in patent: Page/Page column 29
[3] Journal of Organic Chemistry, 1995, vol. 60, # 14, p. 4324 - 4330
[4] Journal of Medicinal Chemistry, 1992, vol. 35, # 21, p. 3973 - 3976
[5] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 9, p. 2079 - 2098
[6] Patent: WO2004/7475, 2004, A1, . Location in patent: Page 72-73
[7] Patent: WO2016/83490, 2016, A1, . Location in patent: Page/Page column 163
[8] European Journal of Medicinal Chemistry, 2017, vol. 137, p. 45 - 62
[9] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5389 - 5392
[10] Patent: US7863323, 2011, B1, . Location in patent: Page/Page column 17; 23
[11] Patent: US2007/117823, 2007, A1, . Location in patent: Page/Page column 7; 8
[12] Patent: WO2007/54580, 2007, A1, . Location in patent: Page/Page column 14; 16
[13] Synthetic Communications, 2004, vol. 34, # 22, p. 4199 - 4205
[14] Pharmacy and Pharmacology Communications, 1999, vol. 5, # 3, p. 189 - 193
[15] Patent: WO2007/11809, 2007, A1, . Location in patent: Page/Page column 90-91
[16] European Journal of Medicinal Chemistry, 2014, vol. 80, p. 36 - 46
[17] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 6, p. 1737 - 1746
  • 3
  • [ 103-90-2 ]
  • [ 75-36-5 ]
  • [ 7298-67-1 ]
YieldReaction ConditionsOperation in experiment
81.5% With aluminum (III) chloride In nitrobenzene at 130℃; for 3.5 h; To a suspension of paracetamol (1) (66.00 mmol) and anhydrousaluminium chloride (16.00 mmol) in nitrobenzene(50 mL) was added acetyl chloride (0.013 mol) over a periodof 0.5 h. The temperature was gradually raised to 130°C overa period of 0.5 h and then maintained for 2.5 h. The mixturewas then cooled to 40°C within 0.5 h and poured into a mixtureof 350 g crushed ice and 30 mL conc. hydrochloric acidwith vigorous stirring and filtered. The crude product thusobtained was washed with water till free from acid followedby toluene and crystallized from isopropanol to yield lightbrown needle shaped crystals of 5-acetamino-2-hydroxyacetophenone(2). Yield 81.50percent. mp 160–164°C.
Reference: [1] Chemical and Pharmaceutical Bulletin, 2015, vol. 63, # 12, p. 974 - 985
[2] European Journal of Medicinal Chemistry, 1991, vol. 26, # 9, p. 843 - 851
[3] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 2, p. 291 - 294
[4] Medicinal Chemistry Research, 2013, vol. 22, # 10, p. 5066 - 5075
[5] EXCLI Journal, 2016, vol. 15, p. 21 - 32
[6] EXCLI Journal, 2017, vol. 16, p. 1150 - 1163
  • 4
  • [ 2623-33-8 ]
  • [ 7298-67-1 ]
YieldReaction ConditionsOperation in experiment
75% at 180℃; for 2 h; A mixture of 2-aminophenol (1) (1.0 mmol), acetic anhydride (2.2 mmol) and pyridine (3.0 mmol) was heated at 100°C for 2 h. The reaction mixture was poured into ice cold water, filtered, dried and recrystallized from hexane as colorless needles, mp 152°C ([9]: 159–160°C). The diacetyl derivative 2 (1.0 mmol) was mixed with anhydrous ZnCl2 (1.5 mmol) and heated to 180°C for 2 h. The reaction mixture was treated with ice cold water and concentrated HCl. The solid product was filtered off, dried and recrystallized from ethanol as pale yellow needles, mp 157°C ([9]: 159–160°C).
Reference: [1] Russian Journal of General Chemistry, 2017, vol. 87, # 8, p. 1864 - 1871
[2] Journal of Chemical Research, 2004, # 9, p. 611 - 613
[3] Pharmacy and Pharmacology Communications, 1999, vol. 5, # 5, p. 323 - 329
[4] Bulletin de la Societe Chimique de France, 1952, p. 639
[5] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 21, p. 5996 - 6001
  • 5
  • [ 118-93-4 ]
  • [ 7298-67-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3353 - 3362
  • 6
  • [ 51410-09-4 ]
  • [ 7298-67-1 ]
Reference: [1] Patent: EP2487171, 2012, A1, . Location in patent: Page/Page column 13
  • 7
  • [ 104-94-9 ]
  • [ 7298-67-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 13, p. 3919 - 3928
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5389 - 5392
[3] Patent: EP2487171, 2012, A1,
[4] Patent: WO2012/107262, 2012, A1,
[5] European Journal of Medicinal Chemistry, 2014, vol. 80, p. 36 - 46
[6] Patent: WO2016/83490, 2016, A1,
[7] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 6, p. 1737 - 1746
[8] European Journal of Medicinal Chemistry, 2017, vol. 137, p. 45 - 62
  • 8
  • [ 50-80-6 ]
  • [ 108-24-7 ]
  • [ 7298-67-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3353 - 3362
  • 9
  • [ 123-30-8 ]
  • [ 7298-67-1 ]
Reference: [1] Pharmacy and Pharmacology Communications, 1999, vol. 5, # 5, p. 323 - 329
[2] Russian Journal of General Chemistry, 2017, vol. 87, # 8, p. 1864 - 1871
  • 10
  • [ 51-66-1 ]
  • [ 7298-67-1 ]
Reference: [1] Patent: EP2487171, 2012, A1,
  • 11
  • [ 506-96-7 ]
  • [ 62-44-2 ]
  • [ 7298-67-1 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 125
  • 12
  • [ 62-44-2 ]
  • [ 75-36-5 ]
  • [ 7298-67-1 ]
Reference: [1] Chem. Zentralbl., 1913, vol. 84, # II, p. 2124
  • 13
  • [ 7446-70-0 ]
  • [ 2623-33-8 ]
  • [ 7298-67-1 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1952, p. 639
  • 14
  • [ 75-15-0 ]
  • [ 506-96-7 ]
  • [ 62-44-2 ]
  • [ 7727-15-3 ]
  • [ 7298-67-1 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1133,1136
  • 15
  • [ 7298-67-1 ]
  • [ 50-80-6 ]
YieldReaction ConditionsOperation in experiment
94% for 6 h; Heating / reflux 5-Acetamido-2-hydroxyacetophenone was hydrolyzed in 2N hydrochloric solution by refluxing for 6 hours, yielding 94percent of 5-amino-2-hydroxyacetophenone.
94% for 6 h; Heating / reflux 5. p-Anisidine is acylated at the amino center with acetic anhydride in di- chloromethane and the acylated product was obtained in 91 percent yield . Then, Friedel Craft's acylation was carried out to get the hydroxyacetophenone derivative with acetyl chloride in the presence of anhydrous aluminium chloride in DCM. The intermediate was isolated in 70percent yield. δ-Acetamido^-hydroxyacetophenone was hydrolyzed in 2N hydrochloric solution by refluxing for 6 h, yielding 94percent of δ-amino^-hydroxyacetophenone.
84% for 0.666667 h; Heating / reflux A suspension of [N- (3-ACETYL-4-HYDROXY-PHENYL)-] acetamide (1.029 g, 5.3 mmol) in [15percent] HC1 (1.5 ml, 6.2 mmol, 1.2 equ) was heated to reflux for 40 minutes, then cooled and neutralised with 10percent aqueous ammonia. The precipitated solid was collected by filtration as 1- (5-amino-2-hydroxy- phenyl) -ethanone (0.677 g, 84percent) a green solid. [APOS;H] nmr (400 MHz, CDC13) 2.58 (s, 3H) 3.47 (brs, 2H) 6.83 (d, [1H,] 8.8 Hz) 6.91 (dd, 1H, 2.8+8. 8 Hz) 7.02 (d, 1H, 2.8 Hz). 13C nmr (100 MHz, [CDC13)] 27.12 [(CH3)] 115.71 (CH) 119.40 (CH) 119.87 [(Q)] 125.737 (CH) 138.40 (Q) 156.03 (Q) 204.48 [(Q). EI+ 151.] 1 [(100percent, M+) C8HGNO2] Calc. 151.0633 Found 151.0632.
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 21, p. 3973 - 3976
[2] Patent: US2007/117823, 2007, A1, . Location in patent: Page/Page column 8
[3] Patent: WO2007/54580, 2007, A1, . Location in patent: Page/Page column 16
[4] European Journal of Medicinal Chemistry, 1991, vol. 26, # 9, p. 843 - 851
[5] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 9, p. 2079 - 2098
[6] Patent: WO2004/7475, 2004, A1, . Location in patent: Page 73-74
[7] Chemische Berichte, 1901, vol. 34, p. 125
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