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Chemical Structure| 2434-03-9
Chemical Structure| 2434-03-9
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Product Details of [ 2434-03-9 ]

CAS No. :2434-03-9 MDL No. :MFCD00092311
Formula : C5H2Br2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BHUVICYZDBUMIU-UHFFFAOYSA-N
M.W : 269.88 Pubchem ID :4194832
Synonyms :

Calculated chemistry of [ 2434-03-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.07
TPSA : 50.44 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 1.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.1 mg/ml ; 0.000372 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.146 mg/ml ; 0.000541 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.551 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.44

Safety of [ 2434-03-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2434-03-9 ]

* 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 [ 2434-03-9 ]
  • Downstream synthetic route of [ 2434-03-9 ]

[ 2434-03-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 2434-03-9 ]
  • [ 3439-02-9 ]
YieldReaction ConditionsOperation in experiment
99% With ammonia; zinc In water at 0 - 7℃; 10.0 g (37.1 mmol) of 4,5-dibromofuran-2-carboxylic acid are provided in an aqueous ammonia solution (7.3percent) and cooled to 0° C. With vigorous stirring, 2.54 g (38.9 mmol) of zinc powder are added in portions such that the temperature does not exceed 7° C. The mixture is stirred at 0° C. for 10 minutes and an acidic pH is then established by the addition of an aqueous HCl solution. The suspension is extracted with ethyl acetate and the organic phase is dried over sodium sulfate, filtered and concentrated. 7.27 g (99percent of theory) of the title compound are obtained.1H-NMR (400 MHz, DMSO-d6): δ=13.5 (s, 1H), 8.17 (s, 1H), 7.40 (s, 1H).LC-MS (Method 1): Rt=1.52 min; MS (ESIpos): m/z=191 [M+H]+.
83.1%
Stage #1: With ammonium hydroxide; zinc In water at 20℃; for 6 h;
Stage #2: With hydrogenchloride In water
Step 1 4-Bromo-furan-2-carboxylic acid A mixture of 4,5-dibromo-furan-2-carboxylic acid; 28a (5.5 g, 20.3 mmol) and 18 mL of ammonium hydroxide was added to 63 mL of water followed by addition of zinc powder (1.46 g, 22.33 mmol). Upon completion of the addition, the reaction mixture was stirred at room temperature for 6 hours. The reaction was monitored by TLC until the disappearance of the starting materials. The mixture was adjusted to pH 3 with hydrochloric acid (1 N) to form a copious amount of precipitates. The mixture was filtered and the filter cake was washed with n-hexane (15 mL.x.4) and dried to obtain the title compound 4-bromo-furan-2-carboxylic acid 28b (3.2 g, yield 83.1 percent) as a white solid. MS m/z (ESI): 188.7 [M-1]
83.1%
Stage #1: at 20℃; for 6 h;
Stage #2: With hydrogenchloride In water
Example 22: (Z)-4-(2-Hydroxy-3-{N'-[3-methyl-5-oxo-1-(5,6,7,8-tetrahydro-naphthal-2-yl)-1,5-di-hydro- pyrazol-4-ylidene]-hydrazino}-phenyl)-furan-2-carboxylic acid bis-(ethanolamine); Step 1; 4-Bromo-furan-2-carboxylic acid; A mixture of 4,5-dibromo-furan-2-carboxylic acid 22a (5.5 g, 20.3 mmol) and 18 mL of ammonium hydroxide was added to 63 mL of water followed by addition of zinc powder (1.46 g, 22.33 mmol). Upon completion of the addition, the reaction mixture was stirred at room temperature for 6 hours. The mixture was adjusted to pH 3 with 1 M hydrochloric acid to form a great quantity of precipitates. The mixture was filtered and the filter cake was washed with n-hexane (15 mLx4) and dried to obtain the title compound 4-bromo-furan-2-carboxylic acid 22b (3.2 g, yield 83.1 percent) as a white solid. MS m/z (ESI): 188.7 [M-1]
83.1% With ammonium hydroxide; zinc In water at 20℃; for 6 h; At room temperature, 4,5-dibromofuran-2-carboxylic acid 22a (5.5g, 20.30 mmol), 18mL of aqueous ammonia in 63mL water, and zinc powder (1.46g, 22.33 mmol) were mixed. After addition was complete, it was stirred at room temperature for 6 hours. The reaction solution was adjusted pH = 3 with 1M hydrochloric acid. The solid precipitate was filtered. The filter cake was washed with n-hexane (15mL × 4) and dried to give the title product 4-bromofuran-2-carboxylic acid 22b (3.2g, white solid), yield: 83.1percent.
46%
Stage #1: at 0 - 7℃; for 1 h;
Stage #2: at 20℃;
Step C: 4-Bromo-2-furoic acid. 4,5-Dibromo-2-furoic acid (24.51 g, 90.8 mmol) was dissolved in a mixture of water (280 mL) and aq. NH4OH (33percent NH3; 80 mL) and <n="20"/>cooled in an ice bath. The mixture was stirred rapidly as zinc dust (6.23 g, 95.3 mmol) was added in portions while keeping the internal temperature below 7 0C. The mixture was stirred at 0 0C for 30 min. An additional portion of zinc dust (0.5 g, 7.6 mmol) was added and the mixture was allowed to stir at 0 0C for 30 min. The reaction was acidified to pH 1 with cone. HCI causing precipitation of the product. The mixture was cooled to 10 0C, and the product was collected by suction filtration, washed with water, and air dried to provide 8.0 g (46percent) of the desired acid. Additional product could be obtained by extraction of the filtrate with DCM and recrystallization of the crude extract from water. 1H NMR (CDCI3): 7.76 (d, J = 0.8, 1 H), 7.14 (d, J = 0.8, 1 H).
46% With ammonia; zinc In water at 0 - 7℃; for 1 h; C. 4-Bromo-2-furoic acid. ; 4,5-Dibromo-2-furoic acid (24.51 g, 90.8 mmol) was dissolved in a mixture of water (280 mL) and aq. NH4OH (33percent NH3; 80 mL) and cooled in an ice bath. The mixture was stirred rapidly as zinc dust (6.23 g, 95.3 mmol) was added in portions while keeping the internal temperature below 7° C. The mixture was stirred at 0° C. for 30 min. HPLC analysis of an aliquot of the reaction mixture indicated some starting material remaining. An additional portion of zinc dust (0.5 g, 7.6 mmol) was added and the mixture was stirred at 0° C. for 30 min. HPLC analysis of an aliquot indicated only a trace of starting material as well as formation of a small amount of 2-furoic acid from over-reduction. The mixture was acidified to pH 1 with conc. HCl causing precipitation of the product. The mixture was cooled to 10° C., and the product was collected by suction filtration, washed with water, and air dried to provide 8.0 g (46percent) of the desired acid. Additional product could be obtained by extraction of the filtrate with DCM and recrystallization of the crude extract from water. 1H NMR (400 MHz, CDCl3): 7.76 (d, J=0.8, 1H), 7.14 (d, J=0.8, 1H).
665 mg With ammonium hydroxide; zinc In water at 20℃; for 3 h; 4,5-Dibromofuran-2-carboxylic acid (9, 1.00 g, 3.7 mmol) was suspended in water (11 mL) and NH4OH (3.5 mL) with vigorous stirring at ambient temperature. Powdered zinc metal (1.30 g, 20.3 mmol) was added, and the mixture was allowed to stir at ambient temperature for 3 h. The reaction mixture was filtered through a pad of Celite and acidified (pH 2) with 2 N HCl. The filtrate was extracted with EtOAc (4 * 50 mL), dried (Na2SO4), and concentrated to dryness under reduced pressure to provide 665 mg of a white powder. To this crude intermediate dissolved in MeOH (12 mL) was added concentrated sulfuric acid (80 μL) while stirring. The resulting solution was heated to reflux and stirred overnight. The reaction mixture was allowed to cool to room temperature followed by concentration under vacuum. The resulting crude residue was then partitioned between saturated aqueous NaHCO3 and diethyl ether, and the aqueous layer was further extracted with diethyl ether (2 * 40 mL). The combined ether solutions were washed with brine (20 mL), dried (Na2SO4) and concentrated to dryness under reduced pressure to provide 652 mg (3.18 mmol, 86percent) of the desired product as a clear oil.

Reference: [1] Patent: US2012/22059, 2012, A1, . Location in patent: Page/Page column 10-11
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 3, p. 407 - 416
[3] Patent: EP2236500, 2010, A1, . Location in patent: Page/Page column 49
[4] Patent: EP2441457, 2012, A1, . Location in patent: Page/Page column 31
[5] Patent: TWI530497, 2016, B, . Location in patent: Page/Page column 61
[6] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5470 - 5474
[7] Patent: WO2008/124518, 2008, A1, . Location in patent: Page/Page column 18-19
[8] Patent: US2006/69286, 2006, A1, . Location in patent: Page/Page column 25
[9] Patent: US2009/286798, 2009, A1, . Location in patent: Page/Page column 29-30
[10] Patent: WO2004/58717, 2004, A1, . Location in patent: Page 83-84
[11] Patent: US2011/118269, 2011, A1, . Location in patent: Page/Page column 16
[12] Patent: WO2011/159781, 2011, A2, . Location in patent: Page/Page column 63-64
[13] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5763 - 5773
[14] Patent: WO2007/131991, 2007, A1, . Location in patent: Page/Page column 107
[15] Patent: WO2007/138072, 2007, A2, . Location in patent: Page/Page column 91
  • 2
  • [ 2434-03-9 ]
  • [ 88-14-2 ]
  • [ 3439-02-9 ]
Reference: [1] Patent: US2005/54627, 2005, A1, . Location in patent: Page/Page column 43
[2] Patent: US2005/54626, 2005, A1, . Location in patent: Page/Page column 42
  • 3
  • [ 54113-41-6 ]
  • [ 2434-03-9 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: With lithium hydroxide; water In tetrahydrofuran at 20℃; for 4 h;
Stage #2: With hydrogenchloride; water In tetrahydrofuran at 20℃;
Step B: 4,5-Dibromo-2-furoic acid. To a suspension of methyl 4,5-dibromo-2- furoate (26.19 g, 92.2 mmol) in THF (60 mL) was added LiOH (3 M in water, 60 mL, 180 mmol). The biphasic mixture was stirred for 4 h. The reaction mixture was poured into 1 N HCI and extracted with DCM (4x). The combined organic layers were dried and concentrated to provide 24.59 g (99percent) of the acid as an off-white solid. 1H NMR (CD3OD): 7.30 (s, 1 H).
99%
Stage #1: With lithium hydroxide; water In tetrahydrofuran at 20℃; for 4 h;
Stage #2: With hydrogenchloride In tetrahydrofuran; water
B. 4,5-Dibromo-2-furoic acid.; To a suspension of methyl 4,5-dibromo-2-furoate (26.19 g, 92.2 mmol) in THF (60 mL) at rt was added LiOH (3 M in water, 60 mL, 180 mmol). The biphasic mixture was stirred for 4 h. The mixture was poured into 1 N HCl (500 mL) and extracted with DCM (3.x.). The combined organic layers were dried (Na2SO4) and concentrated to provide 24.59 g (99percent) of the acid as an off-white solid. 1H NMR (400 MHz, CD3OD): 7.30 (s, 1H).
Reference: [1] Patent: WO2008/124518, 2008, A1, . Location in patent: Page/Page column 18
[2] Patent: US2006/69286, 2006, A1, . Location in patent: Page/Page column 25
[3] Chemical and Pharmaceutical Bulletin, 1997, vol. 45, # 5, p. 799 - 806
[4] European Journal of Organic Chemistry, 1999, # 9, p. 2045 - 2057
  • 4
  • [ 88-14-2 ]
  • [ 2434-03-9 ]
Reference: [1] Heterocycles, 1994, vol. 38, # 4, p. 759 - 768
  • 5
  • [ 2433-85-4 ]
  • [ 2434-03-9 ]
Reference: [1] Molecules, 2011, vol. 16, # 6, p. 4897 - 4911
  • 6
  • [ 98-01-1 ]
  • [ 2434-03-9 ]
Reference: [1] Molecules, 2011, vol. 16, # 6, p. 4897 - 4911
  • 7
  • [ 611-13-2 ]
  • [ 2434-03-9 ]
  • [ 200807-26-7 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 29, p. 8793 - 8808
  • 8
  • [ 67-56-1 ]
  • [ 2434-03-9 ]
  • [ 58235-80-6 ]
YieldReaction ConditionsOperation in experiment
72%
Stage #1: With ammonium hydroxide; zinc In water at 20℃; for 3 h; Inert atmosphere
Stage #2: Reflux
4,5-Dibromo-2- furoic acid (7.5g, 27.8 mmol) was suspended in water (83 mL) and saturated H4OH (27 mL) with vigorous stirring at room temperature. Zinc dust (< 10 micron, 1.82 g, 27.8 mmol) was added, and the mixture was stirred at r.t. for 3 h. The reaction mixture was filtered through a pad of Celite and then acidified with 2N HCl to pH 2. The filtrate was extracted with ethyl acetate (4 x 200 mL), combined, dried (Na2S04), and concentrated to afford 3.47 g of white solids. This crude intermediate was dissolved in methanol (90 mL), and concentrated sulfuric acid (0.6 mL) was then added while stirring. The resulting solution was heated to reflux and stirred overnight. The reaction mixture was then cooled to r.t. and concentrated. Saturated NaHC03 (50 mL) was added, the resulting suspension was extracted with ethyl ether (4 x 50 mL). The organic layers were combined, washed with brine (5 mL), dried with MgS04, filtered, and concentrated to afford 3.26 g of yellow solids, which was then recrystallized with hexanes (5 mL) to afford 43 as a white solid (2.69 g, 72percent). 1H MR and 13C MR matched literature values. 1H NMR (500 MHz, CDCI3) δ 7.57 (d, 7= 1.0 Hz, 1H), 7.18 (d, J= 1.0 Hz, 1H), 3.90 (s, 3H). 13C NMR (126 MHz, CDCI3) δ 158.32, 145.13, 144.56, 120.45, 101.41, 52.39. HRMS (LC-ESI): Calculated for C6Br03 [M+H]+ 204.9495, found 204.9486.
Reference: [1] Patent: WO2016/145082, 2016, A1, . Location in patent: Paragraph 47; 70
  • 9
  • [ 2434-03-9 ]
  • [ 58235-80-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5470 - 5474
[2] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5763 - 5773
  • 10
  • [ 67-56-1 ]
  • [ 2434-03-9 ]
  • [ 54113-41-6 ]
YieldReaction ConditionsOperation in experiment
94.8%
Stage #1: With sulfuric acid In methanol at 20℃; for 7 h; Heating / reflux
Stage #2: With sodium hydroxide; sodium citrate In methanol; tert-butyl methyl ether; water at 0℃;
Step 1
Methyl 4,5-dibromo-2-furoate
To a solution of 69.91 g (0.259 mol) of 4,5-dibromo-2-furoic acid in 700 mL of methanol was carefully added 42.4 mL (0.777 mol) of 98percent sulfuric acid at room temperature.
The mixture was refluxed for 7 hours.
The resulting solution was concentrated to slurry under reduced pressure and diluted with 0.5 L of MTBE.
To this ice-cooled solution 0.5 L of 30percent trisodium citrate and 0.25 L of 2N NaOH were slowly added, under vigorous stirring.
The aqueous layer (pH=6) was separated and extracted again with 300 mL of MTBE.
Some insoluble solid (residual starting material) was removed from the organic extracts by filtration.
The clear extracts were dried over Na2SO4 then concentrated to dryness to afford a light brown solid that was purified by crystallization with 30 mL of hot MTBE and 60 mL of n-heptane.
The mixture was cooled to 0/+4° C., aged for 1 hour then filtered to yield 57.13 g of cream-colored product.
From the mother liquors a further amount of 12.65 g of product could be recovered by chromatography (eluent: ethyl acetate/cyclohexane 5:95).
Thus, the overall amount of isolated product was 69.78 g.
Yield=94.8percent.
1H-NMR (DMSO-d6): ppm 3.84 (s, 3H), 7.65 (s, 1 H).
m.p.=56-57° C.
94.8% at 20℃; for 7 h; Heating / reflux To a solution of 69.91 g (0.259 mol) of 4, 5-dibromo-2-furoic acid in 700 mL of methanol was carefully added 42.4 mL (0.777 mol) of 98percent sulfuric acid at room temperature. The mixture was refluxed for 7 hours. The resulting solution was concentrated to slurry under reduced pressure and diluted with 0.5 L of MTBE. To this ice-cooled solution 0.5 L of 30percent trisodium citrate and 0.25 L [OF 2N NAOH] were slowly added, under vigorous stirring. The aqueous layer (pH=6) was separated and extracted again with 300 mL of MTBE. Some insoluble solid (residual starting material) was removed from the organic extracts by filtration. The clear extracts were dried over [NA2S04] then concentrated to dryness to afford a light brown solid that was purified by crystallization with 30 mL of hot MTBE and 60 mL of n-heptane. The mixture was cooled to [0/+4°C,] aged for 1 hour then filtered to yield 57.13 g of cream-colored product. From the mother liquors a further amount of 12.65 g of product could be recovered by chromatography (eluent: ethyl acetate/cyclohexane 5: 95). Thus, the overall amount of isolated product was [69. 78] g. [YIELD=94.] 8percent. 'H-NMR (DMSO-d6): ppm 3.84 (s, 3H), 7.65 (s, 1H). m. p. = [56-57°C]
92% at 50℃; for 96 h; To a solution of 4,5-dibromo-2-furancarboxylic acid (5.7 g, 21.1 mmol) in methanol (106 ml) was added sulfuric acid (11.3 ml, 211 mmol). The resulting solution stirred at 50 0C over 4days. The reaction mixture was partitioned between H2O-DCM and the aqueous phase was washed several times with DCM. The combined organic fractions were dried over Na2SOφ concentrated and used directly without further purification providing methyl 4,5-dibromo-2-furancarboxylate (5.5 g, 19.4 mmol, 92 percent yield): LCMS (ES) m/e 283 (M+H)+.
88%
Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 20℃; for 1 h;
Production Example 2-1
Methyl 4,5-dibromofuran-2-carboxylate
To a mixture of 4,5-dibromofuran-2-carboxylic acid (500 mg, 1.9 mmol), dichloromethane (5.0 mL), and N,N-dimethylformamide (catalytic amount), oxalyl chloride (210 μL, 2.4 mmol) was added dropwise at 0° C.
The reaction mixture was stirred at room temperature for 1 hour.
The solvent was distilled off under reduced pressure, and then triethylamine (340 μL, 2.4 mmol) and methanol (4.0 mL) were added, and the resulting mixture was stirred at room temperature for 1 hour.
The solvent was distilled off under reduced pressure, then a saturated aqueous solution of sodium hydrogencarbonate was added, and then the resulting mixture was extracted with ethyl acetate.
The organic layer was washed sequentially with water and a saturated saline solution and dried over sodium sulfate.
The solvent was distilled off under reduced pressure to obtain the title compound (460 mg, 88percent yield).
1H-NMR Spectrum (400 MHz, CDCl3) δ (ppm): 3.90 (s, 3H), 7.18 (s, 1H).

Reference: [1] Patent: US2006/160874, 2006, A1, . Location in patent: Page/Page column 21
[2] Patent: WO2004/7504, 2004, A1, . Location in patent: Page 54-55
[3] Patent: WO2008/98104, 2008, A1, . Location in patent: Page/Page column 216-217
[4] Patent: US2016/168176, 2016, A1, . Location in patent: Paragraph 0241; 0242
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