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Chemical Structure| 127842-54-0
Chemical Structure| 127842-54-0
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Product Details of [ 127842-54-0 ]

CAS No. :127842-54-0 MDL No. :MFCD08706075
Formula : C9H6F4O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IPHURZAZBKLMQJ-UHFFFAOYSA-N
M.W : 238.14 Pubchem ID :14509269
Synonyms :

Calculated chemistry of [ 127842-54-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.02
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 4.38
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.14 mg/ml ; 0.000589 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0695 mg/ml ; 0.000292 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.213 mg/ml ; 0.000895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 127842-54-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1760
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127842-54-0 ]

* 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.

  • Upstream synthesis route of [ 127842-54-0 ]
  • Downstream synthetic route of [ 127842-54-0 ]

[ 127842-54-0 ] Synthesis Path-Upstream   1~9

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YieldReaction ConditionsOperation in experiment
90%
Stage #1: With potassium carbonate In water; N,N-dimethyl-formamide at 100℃; for 2 h;
Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide
Stage #3: With sodium hydroxide In water; N,N-dimethyl-formamide
[00434] To a solution of 3,4-dihydroxybenzaldehyde (300 mg, 2.2mmol) in DMF (9.0 mL) and H2O (1.0 mL) was added sodium chlorodifluoroacetate (1.33 g) and K2CO3 (729 mg). The mixture was heated up to 100°C for 2 h before cooling down to rt. Concentrated HCl (1.54 mL) and H2O (2.0 mL) were added and the reaction was stirred overnight. The mixture was neutralized with IN NaOH to pH > 9, extracted with EtOAc, washed with brine, dried over MgS O4 and concentrated. The crude product was purified by silica gel chromatography to give 132 A (470 mg, 90percent yield). 1H NMR (400 MHz, CDCl3) δ ppm 6.29 - 6.89 (m, 2 H) 7.42 (d, J=8.35 Hz, 1 H) 7.66 - 7.90 (m, 2 H) 9.95 (s, 1 H).
65% With potassium carbonate In water; N,N-dimethyl-formamide at 80℃; for 16 h; Sodium chlorodifluoroacetate (88 g, 58mmol) was added to a suspension of 3,4-dihydroxybenzaldehyde (11) (20 g, 14 mmol), potassiumcarbonate (80 g, 58 mmol) and water (10 mL, 58 mmol) in DMF (200 mL). Thesuspension was heated to 80 °C for 16h and then cooled to rt and diluted with water. The aqueous phase was extractedwith EtOAc and the combined organic fractions were washed with water, brine,dried and concentrated. The residue was partially purified by columnchromatography, eluting with 5-10percent EtOAc/petrol to give 3,4-bis(difluoromethoxy)benzaldehyde(22.5 g, 65percent) as a colourless oil; δH (400 MHz, CDCl3)6.60 (t, J = 72 Hz, 1H, OCHF2), 6.64 (t, J = 72 Hz, 1H, OCHF2), 7.42 (d, J5,6= 8.0 Hz, 1H, H5), 7.76–7.78 (m,2H, H2, H6), 9.96 (s, 1H, CHO); δC(125 MHz, CDCl3) 115.2 (t, J= 259 Hz), 115.4 (t, J = 259 Hz),121.5, 122.2, 128.5, 134.2, 142.4, 147.0 189.7; nmax 794, 1038, 1381, 1509, 1698, cm–1.The 3,4-bis(difluoromethoxy)benzaldehyde coeluted with approximately 10-20percentunidentified colourless oil: δH (400 MHz, CDCl3) 7.13 (s,1H), 7.19 (d, J = 8.0 Hz, 1H), 7.30(s, 1H), 7.59 (d, J = 1.5 Hz, 1H), 7.61(dd, J = 1.5 Hz, 8.0 Hz, 1H), 9.91(s, 1H).
Reference: [1] Patent: WO2006/76246, 2006, A2, . Location in patent: Page/Page column 220
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 24, p. 6868 - 6873
[3] Patent: WO2009/20642, 2009, A1, . Location in patent: Page/Page column 69
[4] Patent: US2010/35931, 2010, A1, . Location in patent: Page/Page column 17
  • 2
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YieldReaction ConditionsOperation in experiment
39.5% With potassium carbonate In hexane; ethyl acetate; N,N-dimethyl-formamide Step 1
3,4-Bis(difluoromethoxy)benzaldehyde
A suspension of 3,4-dihydroxybenzaldehyde (6.9 g, 50 mmol) and powdered potassium carbonate (13.8 g, 100 mmol) in N,N-dimethylformamide (400 mL) was cooled to -45~C. Chlorodifluoromethane was bubbled into the mixture until 19 g had been dissolved (219 mmol).
A dry ice condenser was installed and the temperature was raised gradually to 85.infin. C., and kept at that temperature for 16 hours.
After cooling to room temperature, the mixture was carefully diluted with water (600 mL) and extracted 4 times with ether, the extracts were washed 3 times with brine, dried and evaporated.
The residue was chromatographed on silica gel, eluding with a 1:3 mixture of ethyl acetate and hexane, to afford the desired product as a colorless liquid (4.7 g, 39.5percent).
1 H NMR (400 MHz, acetone-d6) d 7.13 (t, large J, 1H); 7.20 (t, large J, 1H); 7.58 (d, 1H); 7.87 (s, 1H); 7.93 (d, 1H); 10.04 (s, 1H).
38% With potassium carbonate In <i>N</i>-methyl-acetamide 2a.
3,4-Bisdifluoromethoxybenzaldehyde
A vigorously stirred mixture of 3,4-dihydroxybenzaldehyde (40 g, 290 mmol) and powdered potassium carbonate (120 g, 870 mol) in dimethylformamide (500 mL) was heated under an atmosphere of chlorodifluoromethane at 80° C. for 7 h and then was stirred at room temperature overnight.
The mixture was diluted with ether and was filtered.
The filtrate was concentrated under reduced pressure, the residue was partitioned between ether and aqueous potassium carbonate and was extracted five times with ether.
The organic extract was washed with aqueous potassium carbonate and dried (potassium carbonate).
The solvent was removed in vacuo and the residue was purified by flash chromatography, eluding with 4;1 hexanes/ether, to provide an oil (26.2 g, 38percent).
38% With potassium carbonate In <i>N</i>-methyl-acetamide 2a.
3,4-Bisdifluoromethoxybenzaldehyde
A vigorously stirred mixture of 3,4-dihydroxybenzaldehyde (40 g, 290 mmol) and potassium carbonate (120 g, 870 mol) in dimethylformamide (500 mL) was heated under an atmosphere of chlorodifluoromethane at 80° C. for 7 h and then was stirred at room temperature overnight.
The mixture was diluted with ether and was filtered.
The filtrate was concentrated under reduced pressure, the residue was partitioned between ether and aqueous potassium carbonate and was extracted five times with ether.
The organic extract was washed with aqueous potassium carbonate and dried (potassium carbonate).
The solvent was removed in vacuo and the residue was purified by flash chromatography, eluding with 4:1 hexanes/ether to provide an oil (26.2 g, 38percent).
Reference: [1] Patent: US5710170, 1998, A,
[2] Patent: US5449686, 1995, A,
[3] Patent: US5605923, 1997, A,
[4] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 16, p. 2149 - 2152
[5] Patent: WO2005/123748, 2005, A1, . Location in patent: Page/Page column 75
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YieldReaction ConditionsOperation in experiment
13% With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 16 h; Methyl chlorodifluoroacetate (15.3 mL, 145 mmol) was added to a suspension of 3,4- dihydroxybenzaldehyde (5.0 g, 36 mmol) and potassium carbonate (20.0 g, 145 mmol) in DMF (10 mL). The suspension was heated to 60 0C for 16 h and then diluted with water. The aqueous phase was extracted with EtOAc and the combined organic fractions were washed with saturated aqueous NaHCOs, water, brine, dried and concentrated. The residue was purified by column chromatography, eluting with 10percent EtOAc/petrol to give 3,4-bis(difluoromethoxy)benzaldehyde (1.1 g, 13percent) as a colourless oil; δH (400 MHz, CDCI3) 6.60 (t, J = 72 Hz, 1 H, OCHF2), 6.64 (t, J = 72 Hz, 1 H, OCHF2), 7.42 (d, J5,6 = 8.0 Hz, 1 H, H5), 7.76-7.78 (m, 2H, HZ, H6), 9.96 (s, 1 H, CHO); δc (125 MHz, CDCI3) 115.2 (t, J = 259 Hz), 1 15.4 (t, J = 259 Hz), 121.5, 122.2, 128.5, 134.2, 142.4, 147.0 189.7; vmax 794, 1038, 1381 , 1509, 1698, cm"1. Further elution provided 4-difluoromethoxy-3-hydroxybenzaldehyde (1.43 g, 21 percent) as a colourless crystalline solid; mp 94-95 0C (recrystallized from EtOAc); δH (500 MHz, CDCI3) 5.82 (s, 1 H, OH), 6.65 (t, J = 72.0 Hz, 1 H, CHF2), 7.27 (d, J5,6 = 8.0 Hz, 1 H, H5), 7.44 (dd, J5,6 = 8.0, J2,6 = 2.0 Hz, 1 H, H6), 7.54 (d, J2,6 = 2.0 Hz, 1 H, HZ), 9.92 (s, 1 H, CHO); δc (125 MHz, CDCI3) 115.6 (t, J = 259 Hz), 117.1 , 119.2, 123.1 , 134.6, 142.9, 147.8, 190.9; vmax 1087, 1237, 1508, 1592, 1686, 2859, 3313 cm"1.
13% With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 16 h; Methyl chlorodifluoroacetate (15.3 mL, 145mmol) was added to a suspension of 3,4-dihydroxybenzaldehyde (11) (5.0 g, 36 mmol) and potassiumcarbonate (20.0 g, 145 mmol) in DMF (10 mL). The suspension was heated to 60 °C for 16 h and then diluted with water. The aqueous phase wasextracted with EtOAc and the combined organic fractions were washed withsaturated aqueous NaHCO3, water, brine, dried and concentrated. Theresidue was purified by column chromatography, eluting with 10percent EtOAc/petrol togive 3,4-bis(difluoromethoxy)benzaldehyde (1.1 g, 13percent) as a colourless oil; δH(400 MHz, CDCl3) 6.60 (t, J= 72 Hz, 1H, OCHF2), 6.64(t, J = 72 Hz, 1H, OCHF2), 7.42 (d, J5,6 = 8.0 Hz, 1H, H5), 7.76–7.78 (m, 2H, H2, H6),9.96 (s, 1H, CHO); δC (125MHz, CDCl3) 115.2 (t, J =259 Hz), 115.4 (t, J = 259 Hz),121.5, 122.2, 128.5, 134.2, 142.4, 147.0 189.7; nmax 794, 1038, 1381, 1509, 1698, cm–1.Further elution provided 4-difluoromethoxy-3-hydroxybenzaldehyde (1.43 g, 21percent)as a colourless crystalline solid; mp 94–95 °C (recrystallized from EtOAc); δH (500 MHz, CDCl3)5.82 (s, 1H, OH), 6.65 (t, J = 72.0 Hz, 1H, CHF2), 7.27 (d, J5,6= 8.0 Hz, 1H, H5), 7.44 (dd, J5,6 = 8.0, J2,6 = 2.0 Hz, 1H, H6), 7.54 (d, J2,6 = 2.0 Hz, 1H, H2),9.92 (s, 1H, CHO); δC (125MHz, CDCl3) 115.6 (t, J =259 Hz), 117.1, 119.2, 123.1, 134.6, 142.9, 147.8, 190.9; nmax 1087, 1237, 1508, 1592, 1686,2859, 3313 cm–1.
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 24, p. 7673 - 7688
[2] Patent: WO2009/79692, 2009, A1, . Location in patent: Page/Page column 35
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 24, p. 6868 - 6873
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Reference: [1] Patent: WO2005/21515, 2005, A2, . Location in patent: Page/Page column 64-65
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Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 11.2, p. 2134 - 2138[2] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 11, p. 2367 - 2372
  • 6
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Reference: [1] Bioorganic and medicinal chemistry letters, 2002, vol. 12, # 11, p. 1457 - 1461
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Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 16, p. 2149 - 2152
  • 8
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YieldReaction ConditionsOperation in experiment
13% With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 16 h; Methyl chlorodifluoroacetate (15.3 mL, 145 mmol) was added to a suspension of 3,4- dihydroxybenzaldehyde (5.0 g, 36 mmol) and potassium carbonate (20.0 g, 145 mmol) in DMF (10 mL). The suspension was heated to 60 0C for 16 h and then diluted with water. The aqueous phase was extracted with EtOAc and the combined organic fractions were washed with saturated aqueous NaHCOs, water, brine, dried and concentrated. The residue was purified by column chromatography, eluting with 10percent EtOAc/petrol to give 3,4-bis(difluoromethoxy)benzaldehyde (1.1 g, 13percent) as a colourless oil; δH (400 MHz, CDCI3) 6.60 (t, J = 72 Hz, 1 H, OCHF2), 6.64 (t, J = 72 Hz, 1 H, OCHF2), 7.42 (d, J5,6 = 8.0 Hz, 1 H, H5), 7.76-7.78 (m, 2H, HZ, H6), 9.96 (s, 1 H, CHO); δc (125 MHz, CDCI3) 115.2 (t, J = 259 Hz), 1 15.4 (t, J = 259 Hz), 121.5, 122.2, 128.5, 134.2, 142.4, 147.0 189.7; vmax 794, 1038, 1381 , 1509, 1698, cm"1. Further elution provided 4-difluoromethoxy-3-hydroxybenzaldehyde (1.43 g, 21 percent) as a colourless crystalline solid; mp 94-95 0C (recrystallized from EtOAc); δH (500 MHz, CDCI3) 5.82 (s, 1 H, OH), 6.65 (t, J = 72.0 Hz, 1 H, CHF2), 7.27 (d, J5,6 = 8.0 Hz, 1 H, H5), 7.44 (dd, J5,6 = 8.0, J2,6 = 2.0 Hz, 1 H, H6), 7.54 (d, J2,6 = 2.0 Hz, 1 H, HZ), 9.92 (s, 1 H, CHO); δc (125 MHz, CDCI3) 115.6 (t, J = 259 Hz), 117.1 , 119.2, 123.1 , 134.6, 142.9, 147.8, 190.9; vmax 1087, 1237, 1508, 1592, 1686, 2859, 3313 cm"1.
13% With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 16 h; Methyl chlorodifluoroacetate (15.3 mL, 145mmol) was added to a suspension of 3,4-dihydroxybenzaldehyde (11) (5.0 g, 36 mmol) and potassiumcarbonate (20.0 g, 145 mmol) in DMF (10 mL). The suspension was heated to 60 °C for 16 h and then diluted with water. The aqueous phase wasextracted with EtOAc and the combined organic fractions were washed withsaturated aqueous NaHCO3, water, brine, dried and concentrated. Theresidue was purified by column chromatography, eluting with 10percent EtOAc/petrol togive 3,4-bis(difluoromethoxy)benzaldehyde (1.1 g, 13percent) as a colourless oil; δH(400 MHz, CDCl3) 6.60 (t, J= 72 Hz, 1H, OCHF2), 6.64(t, J = 72 Hz, 1H, OCHF2), 7.42 (d, J5,6 = 8.0 Hz, 1H, H5), 7.76–7.78 (m, 2H, H2, H6),9.96 (s, 1H, CHO); δC (125MHz, CDCl3) 115.2 (t, J =259 Hz), 115.4 (t, J = 259 Hz),121.5, 122.2, 128.5, 134.2, 142.4, 147.0 189.7; nmax 794, 1038, 1381, 1509, 1698, cm–1.Further elution provided 4-difluoromethoxy-3-hydroxybenzaldehyde (1.43 g, 21percent)as a colourless crystalline solid; mp 94–95 °C (recrystallized from EtOAc); δH (500 MHz, CDCl3)5.82 (s, 1H, OH), 6.65 (t, J = 72.0 Hz, 1H, CHF2), 7.27 (d, J5,6= 8.0 Hz, 1H, H5), 7.44 (dd, J5,6 = 8.0, J2,6 = 2.0 Hz, 1H, H6), 7.54 (d, J2,6 = 2.0 Hz, 1H, H2),9.92 (s, 1H, CHO); δC (125MHz, CDCl3) 115.6 (t, J =259 Hz), 117.1, 119.2, 123.1, 134.6, 142.9, 147.8, 190.9; nmax 1087, 1237, 1508, 1592, 1686,2859, 3313 cm–1.
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 24, p. 7673 - 7688
[2] Patent: WO2009/79692, 2009, A1, . Location in patent: Page/Page column 35
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 24, p. 6868 - 6873
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Reference: [1] Patent: WO2005/21515, 2005, A2, . Location in patent: Page/Page column 64-65
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