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Chemical Structure| 20829-96-3
Chemical Structure| 20829-96-3
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Product Details of [ 20829-96-3 ]

CAS No. :20829-96-3 MDL No. :MFCD09032504
Formula : C8H4ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NIGOFAVNIBBNJV-UHFFFAOYSA-N
M.W :197.58 Pubchem ID :639058
Synonyms :

Calculated chemistry of [ 20829-96-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.11
TPSA : 63.07 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.419 mg/ml ; 0.00212 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.51 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0339 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 20829-96-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20829-96-3 ]

* 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 [ 20829-96-3 ]
  • Downstream synthetic route of [ 20829-96-3 ]

[ 20829-96-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 75-44-5 ]
  • [ 2148-56-3 ]
  • [ 20829-96-3 ]
YieldReaction ConditionsOperation in experiment
93% at 0 - 23℃; for 24 h; In a 250 mL round-bottom flask under N2 was dissolved 2-amino-6-chlorobenzoic acid (11.69 g, 68 mmol) in 100 mL of 1,4-dioxane. The solution was cooled to 0° C. and to this solution was added phosgene (36 ml, 68 mmol) via a dropping funnel. The reaction mixture was stirred for 24 hours allowing to warm to 23° C. (rt). The resulting white solid was filtered off and washed with 1,4-dioxane and Et2O. Yield=12.5 g, 93percent
91% With potassium hydroxide In water; toluene Example 101A
5-chloro-2H-3,1-benzoxazine-2,4(1H)-dione
A solution of potassium hydroxide (1.68 g, 30 mmol) and 2-amino-6-chlorobenzoic acid (3.43 g, 20 mmol) in water (25 mL) at 0° C. was treated dropwise with 20percent phosgene in toluene (16.8 mL, 32 mmol) resulting in a precipitate.
The mixture was stirred for 1 hour and the solid was collected by filtration, washed with water and dried to give the title compound (3.6 g, 91percent).
1H NMR (300 MHz, DMSO-d6) δ 7.11 (d, J=7.35 Hz, 1H), 7.31 (d, J=6.99 Hz, 1H), 7.66 (t, J=8.09 Hz, 1H), 11.83 (s, 1H).
91% With potassium hydroxide In water; toluene at 0℃; for 1 h; A solution of potassium hydroxide (1.68 g, 30 mmol) and 2-amino-6-chlorobenzoic acid (3.43 g, 20 mmol) in water (25 ML) at 0° C. was treated dropwise with 20percent phosgene in toluene (16.8 ML, 32 mmol) resulting in a precipitate.The mixture was stirred for 1 hour and the solid was collected by filtration, washed with water and dried to give the title compound (3.6 g, 91percent).1H NMR (300 MHz, DMSO-d6) δ 7.11 (d, J=7.35 Hz, 1H), 7.31 (d, J=6.99 Hz, 1H), 7.66 (t, J=8.09 Hz, 1H), 11.83 (s, 1H).
91% With potassium hydroxide In water; toluene at 0℃; for 1 h; 5-chloro-2H-3,1-benzoxazine-2,4(1H)-dione
A solution of potassium hydroxide (1.68 g, 30 mmol) and 2-amino-6-chlorobenzoic acid (3.43 g, 20 mmol) in water (25 ML) at 0° C. was treated dropwise with 20percent phosgene in toluene (16.8 ML, 32 mmol) resulting in a precipitate.The mixture was stirred for 1 hour and the solid was collected by filtration, washed with water and dried to give the title compound (3.6 g, 91percent).1H NMR (300 MHz, DMSO-d6) δ 7.11 (d, J=7.35 Hz, 1H), 7.31 (d, J=6.99 Hz, 1H), 7.66 (t, J=8.09 Hz, 1H), 11.83 (s, 1H).

Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[2] Patent: US2007/249605, 2007, A1, . Location in patent: Page/Page column 8
[3] Patent: US2004/162285, 2004, A1,
[4] Patent: US2004/87577, 2004, A1, . Location in patent: Page 65
[5] Patent: US2004/167123, 2004, A1, . Location in patent: Page/Page column 98
[6] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 10, p. 2817 - 2822
[7] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 168
[8] Journal of Medicinal Chemistry, 2004, vol. 47, # 8, p. 2075 - 2088
[9] Patent: EP1095021, 2003, B1, . Location in patent: Page/Page column 6
  • 2
  • [ 32315-10-9 ]
  • [ 2148-56-3 ]
  • [ 20829-96-3 ]
YieldReaction ConditionsOperation in experiment
97% With pyridine In dichloromethane; acetonitrile at 50℃; for 2 h; Intermediate D: 5-chloro-1H-benzo[d][1,3]oxazine-2,4-dione
To a stirred solution of 2-amino-6-chloro benzoic acid (10 g, 0.0583 mmol) in acetonitrile (60 mL, 1 M), was added pyridine (9.4 mL, 0.117 mmol, 2 equiv), and triphosgene (17.3 g, 0.058 mmol, 1 equiv) in dichloromethane (85 mL, 0.7 M). The orange reaction solution was heated at 50° C. for two hours then cooled to room temperature. The solution was diluted with water (50 mL), and the organic and aqueous layers were separated. The aqueous layer was washed with dichloromethane (3×50 mL), the combined organic layers were washed once with brine (50 mL), and dried over magnesium sulfate. The solvent was removed in vacuo leaving a light brown solid. The solid was titrated with hexanes to yield 5-chloro-1H-benzo[d][1,3]oxazine-2,4-dione (11.3 g, 97percent) as a white solid. 1H NMR (Acetone, 500 MHz): δ (ppm) 7.09-7.11 (1H, d, J=8.3 Hz), 7.29-7.31 (1H, d, J=8.2 Hz), 7.63-7.66 (1H, t, J=8.0 Hz), 11.83 (1H, bs).
87% With triethylamine In tetrahydrofuran at 0 - 20℃; for 18 h; General procedure: Toa solution of amino-benzoic acid (2.90 mmol, 1 eq) in anhydrous THF (25 mL), triethylamine (2.90 mmol, 1 eq) was added and the mixture was cooled down to 0°C. Then triphosgene (0.97 mmol, 1 eq) was added portion wise and the reaction allowed to reach room temperature and left stirring for 18 hours. 1mL of H2O was carefully added to the mixture and the solvent was removed under reduced pressure. The residue was precipitated from H2O, affording pure product.
83% for 3 h; Reflux The compound 2-amino-6-chlorobenzoic acid (1.00 g, 5.83 mmol) was suspended in 1,4-dioxane (20 mL)The bis (trichloromethyl) carbonate (605 mg, 2.04 mmol) was then added to the reaction and the reaction mixture was heated to reflux and stirred for 3 hours. It was then cooled to room temperature and filtered with suction. The filter cake was washed with petroleum ether (50 mL) Washed and then dried under vacuum to give the title compound as a light brown solid (954 mg, 83percent).
82% at 20℃; for 3 h; 2-Amino-6-chlorobenzoic acid (1 g, 6 mmol, 1 eq) was suspended in 1,4-dioxane (60 mL) under 0 °C. Triphosgene (1.4 g, 5 mmol, 0.8 eq) was added and the solution stirred for 3 h at a temperature under 20 °C. The solid was collected by filtration and washed with water to give product 2c (0.95 g, 82percent): mp > 260 °C; IR (KBr) υ 3436, 1774, 1701 cm-1; 1H NMR (DMSO-d6, 300 MHz) δ 11.85 (s, 1H), 7.66 (t, J = 8.3 Hz, 1H), 7.31 (d, J = 7.9 Hz, 1H), 7.10 (d, J = 8.3 Hz, 1H). Anal. Calcd. for C8H4ClNO3: C,48.63; H, 2.04; Cl, 17.94; N, 7.09. Found: C, 48.67; H, 2.06; Cl, 17.85; N, 7.18.
62% With pyridine In dichloromethane; acetonitrile at 20 - 55℃; Inert atmosphere Example 32. Preparation of 5-chloro-2-(4-(2-hydroxyethoxy)-3,5-dimethyIphenyl)quinazolin-4(3H)-one
[0266] A mixture of 2-amino-6-chlorobenzoic acid (5.00 g, 29.1 mmol) in acetonitrile (50.0 ml_) was stirred at room temperature under nitrogen. Pyridine (4.72 mL, 58.3 mmol) was added, followed by drop-wise addition of triphosgene (2.85 g, 9.60 mmol) in CH2CI2 (20.0 mL). After the addition, the mixture was heated at 55°C for 2 hours, then cooled to 25°C and stirred overnight. Water (100 mL) was added to quench, the mixture was filtered, and washed with cold CH2CI2, to provide 5-chloro-1/-/-benzo[d][1 ,3]oxazine-2,4-dione (3.54 g, 62percent) as a white solid.[0267] A mixture of 5-chloro-1H-benzo[d][1,3]oxazine-2,4-dione (3.50 g, 17.7 mmol) and 2 M NH3 in EtOH (11.5 mL, 23.0 mmol) and EtOH (10.0 mL) was stirred at room temperature for 2 hours. The volatiles were removed under reduced pressure, the residue was triturated with water (50 mL), and the solid was filtered, to provide 2-amino-6-chlorobenzamide (1.60 g, 49percent) as a tan solid.[0268] A mixture of 2-amino-6-chlorobenzamide (0.490 g, 3.00 mmol), 4-(2-(tert-butyldimethylsilyloxy)ethoxy)-3,5-dimethylbenzaldehyde (0.925 g, 3.00 mmol), NaHSO3 (94percent, 0.468 g, 4.50 mmol), and p-TsOH"H2O (0.171 g, 0.900 mmol) in DMA (10.0 mL) was heated at 1400C for 16 hours. The mixture was cooled to room temperature and the solvent was removed under reduced pressure. The residue was diluted with EtOAc (50 mL), washed with water (50 mL), then brine (50 mL), dried over anhydrous Na2SO4, filtered, and the solvent was removed under reduced pressure, to provide 2-(4-(2-(tert-butyldimethylsilyloxy)ethoxy)-3,5-dimethylphenyl)-5-chloroquinazolin-4(3H)-one as an off-white solid. The crude material was used directly in the next step without characterization.[0269] Following the method described for desilylation using TBAF in Example 33 below, the title compound was made from 2-(4-(2-(tert- butyldimethylsilyloxy)ethoxy)-3,5-dimethylphenyl)-5-chloroquinazolin-4(3H)-one in 21percent yield and was isolated as a white solid. 1H NMR (300 MHz, DMSO-Cf6): δ 12.32 (s, 1 H), 7.90 (s, 2H), 7.82-7.55 (m, 2H), 7.48 (dd, J = 7.54, 1.35 Hz, 1 H), 4.90 (t, J = 5.51 Hz, 1 H), 3.86 (t, J = 4.90 Hz, 2H), 3.77-3.68 (m, 2H), 2.32 (s, 6H). MS (APCI) m/z 345 [Ci8Hi7CIN2O3+H]+.
62% With pyridine In dichloromethane; acetonitrileInert atmosphere A mixture of 2-amino-6-chlorobenzoic acid (5.00 g, 29.1 mmol) in acetonitrile (50.0 mL) was stirred at room temperature under nitrogen. Pyridine (4.72 mL, 58.3 mmol) was added, followed by drop-wise addition of triphosgene (2.85 g, 9.60 mmol) in CH2Cl2 (20.0 mL). After the addition, the mixture was heated at 55° C. for 2 hours, then cooled to 25° C. and stirred overnight. Water (100 mL) was added to quench, the mixture was filtered, and washed with cold CH2Cl2, to provide 5-chloro-1H-benzo[d][1,3]oxazine-2,4-dione (3.54 g, 62percent) as a white solid

Reference: [1] Patent: US9126978, 2015, B2, . Location in patent: Page/Page column 55
[2] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
[3] Journal of Medicinal Chemistry, 2006, vol. 49, # 3, p. 971 - 983
[4] Patent: US5599814, 1997, A,
[5] European Journal of Medicinal Chemistry, 2015, vol. 95, p. 526 - 545
[6] Journal of Medicinal Chemistry, 2017, vol. 60, # 5, p. 1994 - 2005
[7] Patent: CN104513235, 2017, B, . Location in patent: Paragraph 1445; 1446; 1447; 1448
[8] European Journal of Medicinal Chemistry, 2011, vol. 46, # 1, p. 1 - 10
[9] Patent: WO2010/123975, 2010, A1, . Location in patent: Page/Page column 100-101
[10] Patent: US2013/281398, 2013, A1, . Location in patent: Paragraph 0488; 0489
[11] Patent: WO2013/116562, 2013, A1, . Location in patent: Paragraph 0107
[12] Patent: US2013/143902, 2013, A1, . Location in patent: Paragraph 0131
[13] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 54 - 60
[14] Patent: WO2015/61204, 2015, A1, . Location in patent: Paragraph 00453
[15] Patent: CN106146414, 2016, A, . Location in patent: Paragraph 0193; 0194; 0195
[16] Biochemistry, 2017, vol. 56, # 49, p. 6491 - 6502
  • 3
  • [ 2148-56-3 ]
  • [ 75-36-5 ]
  • [ 20829-96-3 ]
YieldReaction ConditionsOperation in experiment
97% With chloroformic acid ethyl ester In 1,4-dioxane at 50℃; for 11 h; Heating / reflux Example [1] [1 2-DIHVDRO-4-HYDROXY-5-CHLORO-L-METHVL-2-OXO-QUINOLINE-3-CARBOXYLIC] acid methyl ester 2-Amino-6-chlorobenzoic acid (30 g) was suspended in 1,4-dioxane (225 ml) and ethyl chloroformate (75 ml) was added. The mixture was heated at reflux for 1 hour, then cooled to [50°C,] and acetyl chloride (75 ml) was added. The mixture was stirred for 10 hours, after which the precipitated product was filtered off and washed with toluene. Drying in vacuum yields 5-chloroisatoic anhydride (33 g, 97percent yield). 5-Chloroisatoic anhydride [(30] gram) was dissolved in dimethylacetamide (300 ml), and cooled to [5°C] over a nitrogen atmosphere. Sodium hydride (5.8 g, 70 percent) was added portionwise, followed by addition of methyl iodide (11.5 ml). The reaction mixture was stirred at room temperature for 18 hours and the evacuated (40 mbar) for 1 hour in order to remove excess methyl iodide. Sodium hydride (5. [8] g, 70 percent) was added followed by addition of dimethyl malonate (20 ml), and the mixture was heated to [85°C.] After 3 hours at [85°C,] the mixture was cooled and diluted with cold water (2.4 litre). The product was precipitated by addition [OF 5 M HCL] (aq) until pH=1.5-2. Filtration of the precipitated product and recrystallisation from methanol gave the title compound (29 g, 70 percent yield). In essentially the same manner the ethyl ester is obtained from the corresponding starting materials.
Reference: [1] Patent: WO2003/106424, 2003, A1, . Location in patent: Page 5
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YieldReaction ConditionsOperation in experiment
70%
Stage #1: Heating / reflux
Stage #2: With oxalyl dichloride In toluene for 0.166667 h;
After suspending 2-(Boc)amino-6-chlorobenzoic acid (1.51 g, 5.56 mmol) in toluene (20 mL), the mixture was heated to reflux. Oxalyl chloride (0.572 mL, 6.67 mmol) was added dropwise thereto, and the mixture was vigorously stirred for 10 minutes. After cooling the reaction mixture on ice, the precipitated crystals were filtered out, washed with n-hexane and dried in a desiccator to obtain 5-chloroisatoic anhydride. Yield: 769 mg (70percent), M+1 = 198.0.1H-NMR (270 MHz, DMSO-d6): δ11.8(1H,s), 7.65(1H,t,J=8.2Hz), 7.30(1H,d,J=8.2Hz), 7.10(1H,d,J=8.2Hz) ppm.
Reference: [1] Patent: EP1502916, 2005, A1, . Location in patent: Page 456
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Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[2] Patent: WO2015/168079, 2015, A1, . Location in patent: Paragraph 00602
  • 6
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  • [ 74-88-4 ]
  • [ 40707-01-5 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With N-ethyl-N,N-diisopropylamine In N,N-dimethyl acetamide at 20℃; for 0.166667 h;
Stage #2: at 40℃; for 5 h;
Iodomethane (2 mL, 4.6 mmol, 4 eq) and DIPEA (1 mL, 0.74 mol) were suspended in DMA (10 mL) for 10 min at RT. Then 5-chloroisatoic anhydride (200 mg, 1.01 mmol, 1eq) was added and the reaction mixture was stirred at for 5 H at 40 °C. The resulted product 2d was collected by filtration and washed with water (150 mg, 70percent). mp = 224 °C, IR (KBr) υ 1774, 1716, 1593 cm-1 1H NMR (DMSO-d6, 300 MHz) δ 7.78 (t, J = 8.1 Hz, 1H), 7.42 (m, 2H), 3.45 (s, 3H). Anal. Calcd for C9H6ClNO3: C, 51.08; H, 2.86; Cl, 16.75; N, 6.62; O, 22.68. Found: C, 51.12; H,2.36; Cl,16.71; N,6.58.
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[2] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
[3] European Journal of Medicinal Chemistry, 2011, vol. 46, # 1, p. 1 - 10
[4] Monatshefte fur Chemie, 2016, vol. 147, # 6, p. 1069 - 1079
[5] Journal of Medicinal Chemistry, 2004, vol. 47, # 8, p. 2075 - 2088
[6] Journal of Organic Chemistry, 2007, vol. 72, # 18, p. 7058 - 7061
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Reference: [1] Patent: WO2010/70449, 2010, A2, . Location in patent: Page/Page column 28
[2] Patent: US2012/9226, 2012, A1, . Location in patent: Page/Page column 12
[3] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 1, p. 54 - 60
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  • [ 40707-01-5 ]
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
  • 9
  • [ 20829-96-3 ]
  • [ 616-38-6 ]
  • [ 1379595-97-7 ]
  • [ 41632-04-6 ]
  • [ 40707-01-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
  • 10
  • [ 20829-96-3 ]
  • [ 248281-84-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 8, p. 2075 - 2088
[2] Patent: US2012/9226, 2012, A1,
[3] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[4] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[5] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[6] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[7] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[8] Organic Process Research and Development, 2007, vol. 11, # 4, p. 674 - 680
[9] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
[10] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 2, p. 437 - 440
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