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Chemical Structure| 3752-25-8
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Product Details of [ 3752-25-8 ]

CAS No. :3752-25-8 MDL No. :MFCD00004372
Formula : C9H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KJRRTHHNKJBVBO-AATRIKPKSA-N
M.W : 182.60 Pubchem ID :700642
Synonyms :

Calculated chemistry of [ 3752-25-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.12
TPSA : 37.3 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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.279 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.191 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.609 mg/ml ; 0.00333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 3752-25-8 ]

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 [ 3752-25-8 ]

* 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 [ 3752-25-8 ]
  • Downstream synthetic route of [ 3752-25-8 ]

[ 3752-25-8 ] Synthesis Path-Upstream   1~16

  • 1
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YieldReaction ConditionsOperation in experiment
55%
Stage #1: at 145℃; for 19 h;
Stage #2: With sodium hydroxide In water; toluene at 80℃;
A mixture of 18.4 g (0.19 mol) of potassium acetate in 70.3 g (0.5 mol) 2-chlorobenzaldehyde is heated to 145°C. Next 76.5 g (0.75 mol) of acetic anhydride is added in 1 hour. After dosing of 0.50 mol of acetic anhydride the mixture became clear. The mixture is stirred at 145°C during 18 hours. The hot reaction mixture is poured into a mixture of 670 g of 6.4 w/w percent aqueous NaOH (1.1 mol, 2.1 eq based on 2-chlorobenzaldehyde) and 200 mL toluene at 80°C. The final pH was 7.4. After separation of the organic phase, the water layer is again extracted with 100 mL of toluene at 80°C. The combined water phases are acidified with 380 g of 25 w/w percent H2SO4 to pH 4.6. Crystallization starts at pH 6.4. The mixture is cooled to 25°C and the product is isolated by filtration, washed with 100 mL of water and dried (vacuo, 50°C). 3-(2-chloro-phenyl)-acrylic acid was obtained as an off white solid (100.2 g, 0.55 mol, yield 55percent).
55%
Stage #1: at 145℃; for 19 h;
Stage #2: With sodium hydroxide; water In toluene at 80℃;
Example 6; Step (i) Preparation of 3-(2-chloro-phenyl)-acrylic acid (compound (3)); A mixture of 18.4 g (0.19 mol) of potassium acetate in 70.3 g (0.5 mol) 2-chlorobenzaldehyde is heated to 145°C. Next 76.5 g (0.75 mol) of acetic anhydride is added in 1 hour. After dosing of 0.50 mol of acetic anhydride the mixture became clear. The mixture is stirred at 1450C during 18 hours. The hot reaction mixture is poured into a mixture of 670 g of 6.4 w/w percent aqueous NaOH (1.1 mol, 2.1 eq based on 2-chlorobenzaldehyde) and 200 mL toluene at 800C. The final pH was 7.4. After separation of the organic phase, the water layer is again extracted with 100 mL of toluene at 800C. The combined water phases are acidified with 380 g of 25 w/w percent H2SO4 to pH 4.6. Crystallization starts at pH 6.4. The mixture is cooled to 250C and the EPO <DP n="31"/>product is isolated by filtration, washed with 100 mL of water and dried (vacuo, 500C). 3-(2-chloro-phenyl)-acrylic acid was obtained as an off white solid (100.2 g, 0.55 mol, yield 55percent).
Reference: [1] Patent: EP1676838, 2006, A1, . Location in patent: Page/Page column 17
[2] Patent: WO2006/69799, 2006, A1, . Location in patent: Page/Page column 29-30
  • 2
  • [ 89-98-5 ]
  • [ 64-19-7 ]
  • [ 3752-25-8 ]
YieldReaction ConditionsOperation in experiment
48%
Stage #1: at 10 - 100℃; for 1.5 h;
Stage #2: at 185 - 190℃; for 10 h; Reflux
General procedure: Acrylic acids 3a-f were prepared according to Chiriac et al.10 A 500 mL three necked round bottom flask equipped with a reflux condenser carrying calcium chloride guard tube, kept in ice-bath, was charged with acetic acid (0.7 mol). Under stirring, sodium borohydride (0.133 mol) was added slowly in small portions into the flask. During this the temperature was maintained below 10°C. The mixture was stirred for half hour at RT and then for one hour at 90-100°C in an oil bath. To this solution, aldehyde (0.1 mol) was added and then N-methyl pyrrolidone (9.91 g) was added as solvent. This solution was refluxed at 185-90°C for 10 hr in an oil bath. After cooling to RT, the above reaction mixture was treated with 50 mL of water and then with saturated sodium bicarbonate solution with vigorous shaking. There was an alkaline reaction and after completion of the reaction it was filtered. To remove the unreactive aldehyde, the filtrate was distilled under vacuum, until the distillate was no longer cloudy. The solution was treated with hydrochloric acid solution (2.7 N) till there was no further reaction. The precipitates of acid were obtained. Absence of spot of aldehyde on thin layer chromatographic plates revealed the homogeneity of acid.
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2013, vol. 52, # 12, p. 1513 - 1520
  • 3
  • [ 141-82-2 ]
  • [ 89-98-5 ]
  • [ 3752-25-8 ]
Reference: [1] New Journal of Chemistry, 2016, vol. 40, # 6, p. 4962 - 4968
[2] Archiv der Pharmazie, 2011, vol. 344, # 9, p. 567 - 571
[3] Synthetic Communications, 2000, vol. 30, # 20, p. 3769 - 3774
[4] Bioscience, Biotechnology and Biochemistry, 2001, vol. 65, # 1, p. 161 - 163
[5] Molecules, 2009, vol. 14, # 10, p. 4166 - 4179
[6] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 15, p. 4513 - 4519
[7] Organic Letters, 2014, vol. 16, # 10, p. 2646 - 2649
[8] Organic Letters, 2015, vol. 17, # 15, p. 3678 - 3681
[9] Molecules, 2014, vol. 19, # 10, p. 16058 - 16081
[10] Chemistry - A European Journal, 2015, vol. 21, # 30, p. 10654 - 10658
[11] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3693 - 3697
[12] Inorganica Chimica Acta, 2019, p. 750 - 756
  • 4
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  • [ 3752-25-8 ]
  • [ 20851-50-7 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 39, p. 5370 - 5373
  • 5
  • [ 2033-24-1 ]
  • [ 89-98-5 ]
  • [ 3752-25-8 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 88, p. 71942 - 71954
  • 6
  • [ 557-34-6 ]
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  • [ 3752-25-8 ]
Reference: [1] Revue Roumaine de Chimie, 2008, vol. 53, # 9, p. 833 - 836
  • 7
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Reference: [1] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1988, vol. 27, # 10, p. 909 - 911
  • 8
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Reference: [1] Journal of the Chemical Society, 1888, vol. 53, p. 143
  • 9
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Reference: [1] Journal of the Chemical Society, 1888, vol. 53, p. 143
  • 10
  • [ 1664-63-7 ]
  • [ 3752-25-8 ]
Reference: [1] Chemische Berichte, 1883, vol. 16, p. 2036
  • 11
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  • [ 7732-18-5 ]
  • [ 3752-25-8 ]
  • [ 141-82-2 ]
  • [ 124-38-9 ]
  • [ 89-98-5 ]
Reference: [1] Journal of the Chemical Society, 1888, vol. 53, p. 143
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  • [ 1643-28-3 ]
Reference: [1] Chemische Berichte, 1918, vol. 51, p. 582
[2] Monatshefte fuer Chemie, 1913, vol. 34, p. 1669
[3] Monatshefte fuer Chemie, 1913, vol. 34, p. 1660
[4] Chemische Berichte, 1911, vol. 44, p. 644[5] Chemische Berichte, 1909, vol. 42, p. 4866
[6] Chemische Berichte, 1883, vol. 16, p. 2037
[7] Collection of Czechoslovak Chemical Communications, 1967, vol. 32, p. 4082 - 4098
[8] Journal of the Chinese Chemical Society, 2004, vol. 51, # 5 A, p. 917 - 921
[9] Tetrahedron Letters, 2010, vol. 51, # 27, p. 3536 - 3537
[10] Patent: US2008/255230, 2008, A1, . Location in patent: Page/Page column 14; 18
  • 13
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  • [ 1643-28-3 ]
  • [ 501-52-0 ]
Reference: [1] Chemische Berichte, 1918, vol. 51, p. 582
  • 14
  • [ 3752-25-8 ]
  • [ 22568-07-6 ]
YieldReaction ConditionsOperation in experiment
62% for 8.5 h; Reflux General procedure: To 0.01 mol phenol (as a typical example for aromatic compounds), about 0.01 mol of TCICA/DMF reagent and sodium nitrite (1g) were added with CH2Cl2 or acetonitrile (25mL) in a previously cleaned round-bottom flask and stirred under reflux condition about 8 to 10 h. The completion of there action was checked by TLC. After completion there action mixture was washed with NaHCO3 solution and then treated with ethylacetate. The organic layer was separated, dried over anhydrous MgSO4, evaporated under vacuum, and purified with column chromatography using ethylacetate–hexane as eluent to get pure product 4-nitrophenol as yellow powder
Reference: [1] Synthetic Communications, 2013, vol. 43, # 19, p. 2672 - 2677
[2] Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, 2013, vol. 43, # 8, p. 977 - 983
[3] Catalysis Science and Technology, 2016, vol. 6, # 5, p. 1430 - 1434
[4] Synthetic Communications, 2015, vol. 45, # 19, p. 2251 - 2258
  • 15
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  • [ 103616-89-3 ]
YieldReaction ConditionsOperation in experiment
91% With sulfuric acid; ammonia In water at 30℃; for 8.5 h; The PAL gene of R. glutinis was synthesized by Genscript Corporation, Scotch Plains, USA according to the protein sequence of the PAL of Rhodosporidium toruloides ATCC 10788 which sequence is listed in the protein database of the NCBI under number CAA31209. The codons of the synthetic PAL gene were optimised for expression in E. coli. The synthesized gene was ligated in the Smal site of pUC57 by Genscript to give the pUC57_PAL construct. The lyophilized plasmid (5 μg) (obtained from Genscript) was dissolved in 50 μl MilliQ water and 1 μl of this solution was used to transform an aliquot of E. coli DH5α chemicallly competent cells (Invitrogen, Breda, The Netherlands) according to the protocol of the supplier. After overnight growth on solid LB medium (10 g/l Bacto Trypton (Difco, Becton, Dickinson and Company, Sparks, MD, USA), 5 g/l Bacto Yeast Extract (Difco) and 5 g/ I sodium chloride (Merck, Darmstadt, Germany) supplemented with 100 μg/ml Carbenicillin (Sigma, St. Louis, MO, USA), at 37 °C, one colony was transferred to 20 ml liquid LB medium containing 100 μg/ml carbenicillin. Glycerol stocks (8percent final concentration glycerol) of this culture were prepared and stored at -80 °C. E. coli DH5α containing the pUC57_PAL construct as obtained above was inoculated in1000 ml LB medium supplemented with 100 μg/ml Carbenicillin and grown overnight at 28 °C. This culture was used to inoculate 10 liter TB medium (12 g/I Bacto Trypton, 24 g/I Bacto Yeast Extract, 2.31 g/l KH2PO4 (Merck), 12.54 g/I K2HPO4 (Merck), and 4 g/I glycerol (Sigma), pH 7,0, supplemented with 0,1 g/I Carbenicillin and IPTG (1 mM final concentration). The cells were fermented for 9.5 hours at 37 °C at a stirrer speed of 500 to 1500 rpm. The cells were harvested by centrifugation. A total yield of 230 gram of cells was obtained. These cells were stored as aliquots of 10 gram at -20 °C. Prior to the experiment, the appropriate amount of cells was thawed in cold water and resuspended in a suitable reaction solution. 1.8 g (10 mmol) 3-(2-chloro-phenyl)-acrylic acid was dissolved in 0.5 L 13 vol percent of aqueous NH3 and the pH adjusted to 11 with 25 w/wpercent aqueous H2SO4 (substrate solution). Then 130 g (wet weight) of E. coli cells containing the Phenylalanine Ammonia Lyase gene of R. glutinis (E. coli DH5α containing plasmid pUC57_PAL) were resuspended in 0.2 L 13 vol percent aqueous ammonia (pH adjusted to 11 with 25 w/wpercent aqueous H2SO4). The cell suspension was added to the substrate solution and the volume adjusted to 1 L with 13 vol percent aqueous ammonia. The reaction was stirred with 200 rpm at 30 °C in a closed vessel. During the first 1 h, every 5 minutes 0.91 g (5.0 mmol) of 3-(2-chloro-phenyl)-acrylic acid was added to the reaction medium. Then the feeding was continued with the addition of 0.91 g (5 mmol) 3-(2-chloro-phenyl)-acrylic acid every 25 minutes for another 7 h. After a total reaction time of 8.5 h, the cells were removed by centrifugation. The yield of the reaction (determined using HPLC) was approximately 91percent. The reaction mixture contained approximately 18.1 gram (91 mmol) of 2-chlorophenylalanine. The supernatant (850 mL, pH 10.8) was concentrated under reduced pressure (150 to 10 mbar; bath temperature: 60°C). After removal of about 65percent of the water, a large quantity of precipitate was formed (pH 7.5). The precipitate was removed by filtration and stirred in water to remove inorganic salts. The resulting solid material was dried to give 14.9 g product. This product contained 57 w/wpercent (S)-2-amino-3-(2-chloro-phenyl)-propionic acid (8.5 g, 47percent yield), 24 w/wpercent water and 1.7 w/wpercent 3-(2-chloro-phenyl)-acrylic acid. The e.e. of (S)-2-amino-3-(2-chloro-phenyl)-propionic acid was 99percent. The mother liquid contained the remaining 9.5 g of (S)-2-amino-3-(2-chloro-phenyl)-propionic acid.
91% With sulfuric acid; ammonia In water at 30℃; for 8.5 h; Enzymatic reaction Step (N):; Preparation of (S)-2-amino-3-(2-chloro-phenyD-propionic acid; The PAL gene of R. glutinis was synthesized by Genscript Corporation, Scotch Plains, USA according to the protein sequence of the PAL of Rhodosporidium toruloides ATCC 10788 which sequence is listed in the protein database of the NCBI under number CAA31209. The codons of the synthetic PAL gene were optimised for expression in E. coli. The synthesized gene was ligated in the Sma\\ site of pUC57 by Genscript to give the pUC57_PAL construct. The lyophilized plasmid (5 μg) (obtained from Genscript) was dissolved in 50 μl MiIIiQ water and 1 μl of this solution was used to transform an aliquot of E. coli DH5α chemicallly competent cells (Invitrogen, Breda, The Netherlands) according to the protocol of the supplier. After overnight growth on solid LB medium (10 g/l Bacto Trypton (Difco, Becton,Dickinson and Company, Sparks, MD, USA), 5 g/l Bacto Yeast Extract (Difco) and 5 g/ I sodium chloride (Merck, Darmstadt, Germany) supplemented with 100 μg/ml Carbenicillin (Sigma, St. Louis, MO, USA), at 37 0C, one colony was transferred to 20 ml liquid LB medium containing 100 μg/ml carbenicillin. Glycerol stocks (8percent final concentration glycerol) of this culture were prepared and stored at -80 °C.E. coli DH5α containing the pUC57_PAL construct as obtained above was inoculated in 1000 ml LB medium supplemented with 100 μg/ml Carbenicillin and grown overnight at 28 0C. This culture was used to inoculate 10 liter TB medium (12 g/l Bacto Trypton, 24 g/l Bacto Yeast Extract, 2.31 g/l KH2PO4 (Merck), 12.54 g/l K2HPO4 (Merck), and 4 g/l glycerol (Sigma), pH 7,0, supplemented with 0,1 g/l Carbenicillin and IPTG (1 mM final concentration). The cells were fermented for 9.5 hours at 37 0C at a stirrer speed of 500 to 1500 rpm. The cells were harvested by centrifugation. A total yield of 230 gram of cells was obtained. These cells were stored as aliquots of 10 gram at -20 0C. Prior to the experiment, the appropriate amount of cells was thawed in cold water and resuspended in a suitable reaction solution.1.8 g (10 mmol) 3-(2-chloro-phenyl)-acrylic acid was dissolved in 0.5 L 13 vol percent of aqueous NH3 and the pH adjusted to 11 with 25 w/wpercent aqueous H2SO4 (substrate solution). Then 130 g (wet weight) of .pound. coli cells containing the EPO <DP n="32"/>Phenylalanine Ammonia Lyase gene of R. glutinis (E. coli DH5α containing plasmid pUC57_PAL) were resuspended in 0.2 L 13 vol percent aqueous ammonia (pH adjusted to 11 with 25 w/wpercent aqueous H2SO4). The cell suspension was added to the substrate solution and the volume adjusted to 1 L with 13 vol percent aqueous ammonia. The reaction was stirred with 200 rpm at 30 0C in a closed vessel. During the first 1 h, every 5 minutes 0.91 g (5.0 mmol) of 3-(2-chloro-phenyl)-acrylic acid was added to the reaction medium. Then the feeding was continued with the addition of 0.91 g (5 mmol) 3-(2- chloro-phenyl)-acrylic acid every 25 minutes for another 7 h. After a total reaction time of 8.5 h, the cells were removed by centrifugation. The yield of the reaction (determined using HPLC) was approximately91percent. The reaction mixture contained approximately 18.1 gram (91 mmol) of 2- chlorophenylalanine.The supernatant (850 mL, pH 10.8) was concentrated under reduced pressure (150 to 10 mbar; bath temperature: 6O0C). After removal of about 65percent of the water, a large quantity of precipitate was formed (pH 7.5). The precipitate was removed by filtration and stirred in water to remove inorganic salts. The resulting solid material was dried to give 14.9 g product. This product contained 57 w/wpercent (S)-2-amino-3-(2- chloro-phenyl)-propionic acid (8.5 g, 47percent yield), 24 w/wpercent water and 1.7 w/wpercent 3-(2- chloro-phenyl)-acrylic acid. The e.e. of (S)-2~amino-3-(2-chloro-phenyl)-propionic acid was 99percent. The mother liquid contained the remaining 9.5 g of (S)~2-amino~3-(2-chloro- phenyl)-propionic acid.
Reference: [1] Patent: EP1676838, 2006, A1, . Location in patent: Page/Page column 17-18
[2] Patent: WO2006/69799, 2006, A1, . Location in patent: Page/Page column 30-31
[3] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
[4] Catalysis Science and Technology, 2016, vol. 6, # 12, p. 4086 - 4089
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Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
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