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[ CAS No. 162364-72-9 ] {[proInfo.proName]}

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Chemical Structure| 162364-72-9
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Product Details of [ 162364-72-9 ]

CAS No. :162364-72-9 MDL No. :MFCD04115120
Formula : C16H13ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBGIYCBNJBHZSZ-UHFFFAOYSA-N
M.W : 300.74 Pubchem ID :10661998
Synonyms :

Calculated chemistry of [ 162364-72-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.02
TPSA : 44.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.1
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 3.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.00981 mg/ml ; 0.0000326 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00812 mg/ml ; 0.000027 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.72
Solubility : 0.0000569 mg/ml ; 0.000000189 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 162364-72-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 162364-72-9 ]

* 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 [ 162364-72-9 ]
  • Downstream synthetic route of [ 162364-72-9 ]

[ 162364-72-9 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 179688-01-8 ]
  • [ 162364-72-9 ]
YieldReaction ConditionsOperation in experiment
93.9% With trichlorophosphate In 1,2-dichloro-ethane at 85℃; for 1 h; 2.1 g of compound IV, 9.1 g of phosphorus oxytrichloride and 60 ml of dichloroethane were mixed and refluxed at 85 ° C for one hour,The phosphorous oxychloride was spin-removed, ice-water was added, and the mixture was extracted with methylene chloride. The organic phase was washed with saturated sodium chloride solution,Dried with magnesium sulfate, dried by suction filtration, and subjected to column chromatography, followed by using hexane: ethyl acetate volume ratio = 5: 1,3: 1 and 1: 1 gradient elution, in n-hexane: ethyl acetate volume ratio = 1: 1 elution was in theTo 2.1 g of an off-white solid (Compound 5) in a yield of 93.9percent
88.6% With pyridine; thionyl chloride In N,N-dimethyl-formamide for 1 h; Reflux Compound 7 (860mg, 3.04mmol) was added to thionyl chloride (9.5mL) with magnetic stirring. DMF (0.2mL) and pyridine (0.23mL) were then added dropwise and the mixture was heated to reflux for 1h. Isolation was performed by the slow addition of the reaction medium over a mixture of ice and water with vigorous stirring. The resulting precipitate was filtered under a vacuum and dried to give 8 (810mg, 88.6percent) as yellow powder. Mp: 132–134°C; 1H NMR (DMSO-d6, 300MHz): δ (ppm) 3.99 (s, 3H), 5.36 (s, 2H), 7.37–7.56 (m, 7H), 8.87 (s, 1H).
88.6% With pyridine; thionyl chloride In N,N-dimethyl-formamide for 1 h; Reflux 9.5 ml of SOCl2(860 mg, 3.04 mmol) was added, and 0.2 ml of DMF was added dropwise with stirring. Pyridine (0.23 ml) was slowly added dropwise, followed by the addition of a solution of 4-hydroxy- And the mixture was heated under reflux for 1 hour.The reaction was complete, cooled to room temperature, slowly dropping into 50ml of ice water, stirring, precipitation of yellow solid, filtration, water washing filter cake, drying 810mg, 4-chloro-6-methoxy-7-benzyloxy quinazoline, yieldpercent 88.6,
Reference: [1] Patent: CN105541736, 2016, A, . Location in patent: Paragraph 0044; 0049
[2] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[3] Patent: CN105884699, 2016, A, . Location in patent: Paragraph 0062; 0063
[4] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5342 - 5346
  • 2
  • [ 179688-01-8 ]
  • [ 162364-72-9 ]
YieldReaction ConditionsOperation in experiment
90% With thionyl chloride In N,N-dimethyl-formamide for 1 h; Heating / reflux b)
Dimethylformamide (0.2 ml) was added dropwise to a solution of 6-methoxy-7-benzyloxy-3,4-dihydroquinazolin-4-one (5.00 g, 17.9 mmol) in thionyl chloride (100ml) and the reaction was heated at reflux for 1 hour.
The reaction was cooled, excess thionyl chloride was removed in vacuo and the residue was azeotroped with toluene (3 x 50 ml) to remove the last of the thionyl chloride.
The residue was taken up in dichloromethane (550 ml), the solution was washed with saturated aqueous sodium hydrogen carbonate solution (100 ml) and water (100 ml) and the organic phase was dried over magnesium sulphate.
Solvent evaporation in vacuo yielded 4-chloro-6-methoxy-7-benzyloxyquinazoline (4.80 g, 90 percent yield) as a pale brown solid:
1H-NMR (DMSO d6): 8.85 (s,1H), 7.58 (s, 1H), 7.50 (d, 2H), 7.40 (m, 4H), 5.35 (s, 2H), 4.00 (s, 3H):
MS (+ve ESI): 301 (M+H)+.
90% for 1 h; Heating / reflux b)
Dimethylformamide (0.2 ml) was added dropwise to a solution of 6-methoxy-7-benzyloxy-3,4-dihydroquinazolin-4-one (5.00 g, 17.9 mmol) in thionyl chloride (100 ml) and the reaction was heated at reflux for 1 hour.
The reaction was cooled, excess thionyl chloride was removed in vacuo and the residue was azeotroped with toluene (3*50 ml) to remove the last of the thionyl chloride.
The residue was taken up in dichloromethane (550 ml), the solution was washed with saturated aqueous sodium hydrogen carbonate solution (100 ml) and water (100 ml) and the organic phase was dried over magnesium sulphate.
Solvent evaporation in vacuo yielded 4-chloro-6-methoxy-7-benzyloxyquinazoline (4.80 g, 90percent yield) as a pale brown solid:
1H-NMR (DMSO d6): 8.85 (s, 1H), 7.58 (s, 1H), 7.50 (d, 2H), 7.40 (m, 4H), 5.35 (s, 2H), 4.00 (s, 3H):
MS (+ve ESI): 301 (M+H)+.
86% for 16 h; Reflux 7-(Benzyloxy)-6-methoxyquinazolin-4(3H)-one (8 g, 24.1 mmol, 1.00 equiv) was dissolved in a solution of thionyl chloride (200 mL) and N,N-dimethylformamide (1 mL).
The solution was heated at reflux for about 16 hours and then concentrated in vacuo.
The resulting crude residue was then purified by silica gel column chromotagraphy (dichloromethane/ethyl acetate 2:1) to give the title product as a white solid (6.9 g, yield 86percent). LC-MS: m/z=301/303 (MH)+.
65% for 3 h; Heating / reflux Step 2e.
7-(Benzyloxy)-4-chloro-6-methoxyquinazoline (Compound 206)
A mixture of compound 205 (6.5 g, 8.5 mmol) and phosphoryl trichloride (40 mL) was stirred and heated to reflux for 3 hours.
When a clear solution was obtained, the excessive phosphoryl trichloride was removed under reduced pressure.
The residue was dissolved in dichloromethane (200 mL) and the organic layer was washed with aqueous NaHCO3 solution (100 mL*3) and brine (100 mL*1) and dried over MgSO4, filtered and evaporated to give the title compound 206 as a yellow solid (1.4 g, 65percent): LCMS: 301[M+1]+.
48% With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane; chloroform at 0℃; for 2 - 3 h; Heating / reflux Dry DMF (8. 0ml, 103mmol) was dissolved in dry CHC13 (40ml) and cooled in an ice bath. Oxalyl chloride (9. Oml, 105MMOL) in CH2C12 (10ML) was added dropwise with stirring at OC. When the bubbling had ceased, this solution was added slowly to an ice-cold solution of 7-benzyloxy-6- methoxy-3H-quinazolin-4-one (LO. OG, 35.4mmol) in dry CHC13 (60ml) and the mixture was then heated to reflux for 2-3hrs. After cooling to room temperature, H20 (100MI) was added and the phases were separated. The aqueous phase was further extracted with CHC13 (2x). The combined CHC13 extractions were washed with sat'd NaCl (LX), dried (NA2S04) and concentrated in vacuo. The resulting residue was purified by flash chromatography (1: 1 hexanes: EtOAc, followed by 100percent EtOAc) to give 7-benzyloxy-4- chloro-6-methoxy-quinoline (5. 1 LG, 48percent).
48% With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane; chloroform at 0℃; for 2 - 3 h; Heating / reflux Dry DMF (8. 0ml, 103mmol) was dissolved in dry CHC13 (40ml) and cooled in an ice bath. Oxalyl chloride (9. Oml, 105MMOL) in CH2C12 (10ML) was added dropwise with stirring at OC. When the bubbling had ceased, this solution was added slowly to an ice-cold solution of 7-benzyloxy-6- methoxy-3H-quinazolin-4-one (LO. OG, 35.4mmol) in dry CHC13 (60ml) and the mixture was then heated to reflux for 2-3hrs. After cooling to room temperature, H20 (100MI) was added and the phases were separated. The aqueous phase was further extracted with CHC13 (2x). The combined CHC13 extractions were washed with sat'd NaCl (LX), dried (NA2S04) and concentrated in vacuo. The resulting residue was purified by flash chromatography (1: 1 hexanes: EtOAc, followed by 100percent EtOAc) to give 7-benzyloxy-4- chloro-6-methoxy-quinoline (5. 1 LG, 48percent).

Reference: [1] Patent: EP1153920, 2001, A1,
[2] ChemMedChem, 2014, vol. 9, # 7, p. 1476 - 1487
[3] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
[4] Patent: EP1218357, 2005, B1, . Location in patent: Page/Page column 23
[5] Patent: US7081461, 2006, B1, . Location in patent: Page/Page column 40
[6] Patent: US2010/75916, 2010, A1, . Location in patent: Page/Page column 16
[7] Patent: US2009/76044, 2009, A1, . Location in patent: Page/Page column 27
[8] Journal of Medicinal Chemistry, 2002, vol. 45, # 17, p. 3772 - 3793
[9] Patent: WO2005/30140, 2005, A2, . Location in patent: Page/Page column 196
[10] Patent: WO2005/30140, 2005, A2, . Location in patent: Page/Page column 196
[11] Patent: US6414148, 2002, B1,
[12] Patent: US6593333, 2003, B1,
[13] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 49
[14] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 53; 54; 55; 56
[15] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 54; 55
[16] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 52; 53; 55
[17] Patent: US2004/48881, 2004, A1,
[18] Patent: WO2008/53221, 2008, A2, . Location in patent: Page/Page column 45-46
[19] Patent: US2003/225111, 2003, A1, . Location in patent: Page 34
[20] Patent: US2003/225111, 2003, A1, . Location in patent: Page 43, 44
[21] Patent: WO2004/4732, 2004, A1, . Location in patent: Page/Page column 67; 73
[22] Patent: US6806274, 2004, B1, . Location in patent: Page column 73
[23] Patent: US6806274, 2004, B1, . Location in patent: Page/Page column 57
[24] Patent: WO2005/13998, 2005, A1, . Location in patent: Page/Page column 75
[25] Patent: WO2010/85747, 2010, A1, . Location in patent: Page/Page column 53
[26] Tetrahedron Letters, 2011, vol. 52, # 10, p. 1053 - 1056
[27] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 17, p. 4080 - 4083
[28] Patent: WO2006/117552, 2006, A1, . Location in patent: Page/Page column 64; 66
  • 3
  • [ 179688-01-8 ]
  • [ 162364-72-9 ]
Reference: [1] Patent: US6265411, 2001, B1,
  • 4
  • [ 91203-74-6 ]
  • [ 162364-72-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 17, p. 3772 - 3793
[3] ChemMedChem, 2014, vol. 9, # 7, p. 1476 - 1487
  • 5
  • [ 205259-40-1 ]
  • [ 162364-72-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 17, p. 3772 - 3793
[3] ChemMedChem, 2014, vol. 9, # 7, p. 1476 - 1487
  • 6
  • [ 121-34-6 ]
  • [ 162364-72-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 17, p. 3772 - 3793
[3] ChemMedChem, 2014, vol. 9, # 7, p. 1476 - 1487
  • 7
  • [ 205259-41-2 ]
  • [ 162364-72-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 23, p. 4910 - 4925
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 17, p. 3772 - 3793
[3] ChemMedChem, 2014, vol. 9, # 7, p. 1476 - 1487
  • 8
  • [ 61032-42-6 ]
  • [ 162364-72-9 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 10, p. 1053 - 1056
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5342 - 5346
[3] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[4] Patent: CN105541736, 2016, A,
[5] Patent: CN105884699, 2016, A,
[6] Patent: WO2006/117552, 2006, A1,
  • 9
  • [ 61032-41-5 ]
  • [ 162364-72-9 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 10, p. 1053 - 1056
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5342 - 5346
[3] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[4] Patent: CN105541736, 2016, A,
[5] Patent: CN105884699, 2016, A,
[6] Patent: WO2006/117552, 2006, A1,
  • 10
  • [ 56441-97-5 ]
  • [ 162364-72-9 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 10, p. 1053 - 1056
[2] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[3] Patent: CN105541736, 2016, A,
[4] Patent: CN105884699, 2016, A,
[5] Patent: WO2006/117552, 2006, A1,
  • 11
  • [ 3943-74-6 ]
  • [ 162364-72-9 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 10, p. 1053 - 1056
[2] Patent: CN105541736, 2016, A,
[3] Patent: WO2006/117552, 2006, A1,
  • 12
  • [ 100-39-0 ]
  • [ 162364-72-9 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 10, p. 1053 - 1056
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 17, p. 4080 - 4083
[3] Patent: WO2006/117552, 2006, A1,
  • 13
  • [ 100-44-7 ]
  • [ 162364-72-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[2] Patent: CN105541736, 2016, A,
[3] Patent: CN105884699, 2016, A,
  • 14
  • [ 121-33-5 ]
  • [ 162364-72-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[2] Patent: CN105884699, 2016, A,
  • 15
  • [ 2426-87-1 ]
  • [ 162364-72-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[2] Patent: CN105884699, 2016, A,
  • 16
  • [ 1486-53-9 ]
  • [ 162364-72-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2017, vol. 125, p. 245 - 254
[2] Patent: CN105884699, 2016, A,
  • 17
  • [ 27883-60-9 ]
  • [ 162364-72-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5342 - 5346
  • 18
  • [ 185033-64-1 ]
  • [ 162364-72-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 17, p. 4080 - 4083
  • 19
  • [ 617-05-0 ]
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Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 17, p. 4080 - 4083
  • 20
  • [ 162364-72-9 ]
  • [ 196603-96-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 11, p. 3222 - 3226
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 17, p. 4080 - 4083
  • 21
  • [ 367-24-8 ]
  • [ 162364-72-9 ]
  • [ 768350-54-5 ]
YieldReaction ConditionsOperation in experiment
93% With hydrogenchloride In isopropyl alcohol for 2 h; Reflux Hydrogen chloride (6.5 M, 2.54 mL) was added to a mixture of compound 1 (4.51 g, 15.0 mmol) and 4-chloro-2-fluoroaniline (2.40 g, 16.5 mmol) in 2-propanol (160 mL), then the mixture was heated at reflux for 2 h. The mixture was cooled and solid was filtered. The solid was then washed with 2-propanol, followed by Et2O, and dried under vacuum overnight to give 2a (7.9 g, 94percent) as a white solid.
78% for 4 h; Heating / reflux A solution of 7-benzyloxy-4-chloro-6-methoxyquinazoline (8. 35g, 27.8mmol) and 4- bromo-2-fluoroaniline (5.65g, 29. 7MMOL) in 2-propanol (200ML) was heated at reflux for 4 hours. The resulting precipitate was collected by filtration, washed with 2-propanol and then ether and dried under vacuum to give 7-BENZYLOXY-4- (4-BROMO-2-FLUOROANILINO)-6- methoxyquinazoline hydrochloride (9.46g, 78percent). 1H NMR Spectrum: (DMSOd6; CD3COOD) 4.0 (s, 3H); 5.37 (s, 2H); 7.35-7. 5 (M, 4H); 7.52- 7.62 (m, 4H); 7. 8 (d, 1H); 8. 14 (9s, 1H); 8.79 (s, 1H) MS-ESI: 456 [MH] + Elemental analysis: Found C 54.0 H 3.7 N 8.7 C22HI7N302BRF 0. 9HC1 Requires C 54.2 H 3.7 N 8. 6percent
74% at 80℃; for 4 h; 4-Bromo-2-fluorobenzenamine (3.1 g, 16.1 mmol, 1.10 equiv) was added to a solution of 7-(benzyloxy)-4-chloro-6-methoxyquinazoline (4.5 g, 12 mmol, 1.00 equiv) and isopropyl alcohol (100 mL).
The solution was stirred at about 80° C. for about 4 hours.
The resulting solids were collected by filtration, the filter cake was washed with isopropyl alcohol and diethyl ether, and then dried in vacuo to give the title product as a gray solid (4.5 g, yield 74percent). LC-MS: m/z=454/456 (MH)+.
45% for 24 h; Heating / reflux (7-Benzyloxy-6-methoxyquinazolin-4-yl)-(4-bromo-2-fluorophenyl)- amine A mixture of 2-2 (7-benzyloxy-4-chloro-6-methoxyquinazoline, obtained from J. W. Pharmlab, 2.05 g, 6.81 mmol) and 4-bromo-2-fluoroaniline (3.04 g, 15.9 mmol) was heated to reflux in isopropyl alcohol (80 mL) for 24 hours. After cooling to room temperature, the mixture was made basic with sodium bicarbonate (1.0 g) in DIUF water (10 mL). The mixture was concentrated under reduced pressure and dried under high vacuum before purification by flash column chromatography on silica gel (80 g), eluting with 1-10percent methanol in dichloromethane. The procedure produced 2-3 as a light yellow solid (1.37 g, 45percent yield). (at)H NMR (300 MHz, DMSO-d6): 6 9.48 (s, 1H), 8.33 (s, 1H), 7.80 (s, 1H), 7.56-7.33 (m, 8H), 7.26 (s, 1 H), 5.26 (s, 2H), 3.94 (s, 3H). 13C NMR (75 MHz, DMSO-d6): No. 156.69, 156.46 (d, J = 249.6 Hz), 153.10,152.77, 148.92, 146.64, 136.14, 129.42, 128.37, 127.89, 127.39,126.23 (d, J = 12.0 Hz), 119.21 (d, J = 23.2 Hz), 117.45 (d, J = 9.0 Hz), 108.65, 108.22, 101.91, 69.92,56.12.

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 11, p. 3222 - 3226
[2] Patent: WO2005/13998, 2005, A1, . Location in patent: Page/Page column 75
[3] Patent: US2010/75916, 2010, A1, . Location in patent: Page/Page column 16
[4] Patent: WO2005/97134, 2005, A2, . Location in patent: Page/Page column 16-17; figure 2
[5] Patent: US2009/238808, 2009, A1,
[6] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 17, p. 4080 - 4083
  • 22
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  • [ 932016-10-9 ]
Reference: [1] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 54; 55
[2] Patent: WO2007/36713, 2007, A2, . Location in patent: Page/Page column 55
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