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Chemical Structure| 6636-78-8
Chemical Structure| 6636-78-8
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Product Details of [ 6636-78-8 ]

CAS No. :6636-78-8 MDL No. :MFCD00006235
Formula : C5H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :RSOPTYAZDFSMTN-UHFFFAOYSA-N
M.W : 129.54 Pubchem ID :81136
Synonyms :

Calculated chemistry of [ 6636-78-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.27
TPSA : 33.12 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.59 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 4.93 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.21 mg/ml ; 0.00938 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 6636-78-8 ]

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

Application In Synthesis of [ 6636-78-8 ]

* 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 [ 6636-78-8 ]
  • Downstream synthetic route of [ 6636-78-8 ]

[ 6636-78-8 ] Synthesis Path-Upstream   1~34

  • 1
  • [ 163083-47-4 ]
  • [ 6636-78-8 ]
YieldReaction ConditionsOperation in experiment
95% With caesium carbonate In toluene at 80℃; for 15 h; General procedure: Toa solution of aryl triflate 1a-k (0.3 mmol) in distilledtoluene (5 mL) was added Cs2CO3(3 eq.). The suspension was heated at 80 °C (oilbath temp) during 15h. The crude mixture was quenched withethyl acetate (~5 mL) and a saturatedaqueous solution of ammonium chloride (~10 mL).The aqueous layer was extracted with ethyl acetate (2x10 mL). Organic layerswere then combined, dried over MgSO4 and concentratedunder reduced pressure to afford the corresponding phenol 2a-k that was purified byflash chromatography over silica gel.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 51, p. 7078 - 7079
  • 2
  • [ 109-00-2 ]
  • [ 6636-78-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2593,2604
[2] Tetrahedron, 1958, vol. 3, p. 49,56
[3] Pharmaceutical Bulletin, 1957, vol. 5, p. 350,352
[4] Patent: CN106588756, 2017, A, . Location in patent: Paragraph 0022; 0023; 0024; 0025; 0026; 0027; 0029
[5] Patent: CN107935921, 2018, A,
  • 3
  • [ 381248-04-0 ]
  • [ 6636-78-8 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
  • 4
  • [ 452972-11-1 ]
  • [ 6636-78-8 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
  • 5
  • [ 109-09-1 ]
  • [ 41288-96-4 ]
  • [ 6636-78-8 ]
Reference: [1] Heterocyclic Communications, 2001, vol. 7, # 5, p. 501 - 506
  • 6
  • [ 27039-14-1 ]
  • [ 6636-78-8 ]
Reference: [1] Patent: CN107935921, 2018, A,
  • 7
  • [ 74885-85-1 ]
  • [ 6636-78-8 ]
Reference: [1] Patent: CN107935921, 2018, A,
  • 8
  • [ 89694-54-2 ]
  • [ 16867-04-2 ]
  • [ 6636-78-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1951, vol. 70, p. 182,190
  • 9
  • [ 109-09-1 ]
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Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 21, p. 6173 - 6178
  • 10
  • [ 6298-19-7 ]
  • [ 6636-78-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2593,2604
  • 11
  • [ 15128-82-2 ]
  • [ 6636-78-8 ]
Reference: [1] Pharmaceutical Bulletin, 1957, vol. 5, p. 350,352
  • 12
  • [ 38729-14-5 ]
  • [ 6636-78-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1959, vol. 78, p. 644,646
  • 13
  • [ 6602-28-4 ]
  • [ 6636-78-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1959, vol. 78, p. 644,646
  • 14
  • [ 462-08-8 ]
  • [ 6636-78-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2593,2604
  • 15
  • [ 5470-18-8 ]
  • [ 6636-78-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2593,2604
  • 16
  • [ 89694-54-2 ]
  • [ 16867-04-2 ]
  • [ 6636-78-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1951, vol. 70, p. 182,190
  • 17
  • [ 6636-78-8 ]
  • [ 74-88-4 ]
  • [ 52605-96-6 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium methylate In N,N-dimethyl-formamide at 20℃; for 0.333333 h;
Stage #2: at 20℃; for 0.666667 h; Cooling with ice
To a three-necked flask were added 2-chloro-3-hydroxypyridine (5.0 g, 39.0 mmol), N, N- dimethylformamide (60 mL); sodium methoxide (2.30 g, 43.0 mmol ). The reaction was stirred at room temperature for 20 minutes. Methyl iodide (8.20 g, 58.0 mmol) was added to the ice bath and stirred at room temperature for 40 minutes. Water (120 mL) was added and extracted with ethyl acetate (100 mL x 3); the organic phases were combined, washed with water (100 mL x 2) and brine (100 mL), dried over sodium sulphate and filtered. The filtrate was spin-dried to give a yellow liquid, compound 1 (5.58 g, 39.0 mmol, 100percent) which was used directly in the next reaction;
90% With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 4 h; Step 1:
2-chloro-3-methoxylpyridine
2-Chloro-3-hydroxypyridine (2.59 g, 20 mmol), iodomethane (2.98 g, 21 mmol), and K2CO3 (5.52 g, 40 mmol) were added to DMF (50mL), and the resultant was stirred at 60°C for 4 hours.
After the resultant was cooled, it was poured into water and extracted by ethyl acetate.
The extract was dried, concentrated, and purified by silica gel column chromatography to give 2-chloro-3-methoxylpyridine (2.58 g, 90percent yield). MS m/z [ESI]: 144.0 [M+1].
79%
Stage #1: With sodium methylate In N,N-dimethyl-formamide at 0 - 20℃;
Stage #2: at 0 - 20℃;
To a stirred solution of 2-chloro-3-hydroxypyridine (25.4 g, 196 mmol) in dry DMF (250 mL), at 0°C, was added sodium methoxide (11.5 g, 213 mmol). After 5 min, the reaction mixture was allowed to warm to RT. After 1 hour, the mixture was cooled to 0°C and iodomethane (24 mL, 386 mmol) was added. The reaction mixture was stirred at 0°C for 5 minutes, before allowing to warm to RT. After 2 hours, the reaction mixture was concentrated under reduced pressure. The resultant residue was partitioned between diethyl ether and water. The aqueous phase was isolated and extracted twice with diethyl ether. The combined organic extracts were washed with water, brine, dried (Na2S04), filtered and concentrated in vacuo to give the title compound (22.2 g, 79percent) as an orange solid. LCMS (Method A): RT = 2.76 min, [Μ+ΗΓ = 144/146.
110 g With potassium carbonate In dimethyl sulfoxide at 50℃; (a). 2-chloro-3-methoxypyridine To a solution of 2-chloro-pyridin-3-ol (100 g) in DMSO (1 L) was added potassium carbonate (320 g). Methyliodide was added dropwise. The reaction mixture was heated to 50°C overnight. The reaction mixture poured into water and extracted with ethyl acetate. The organic phase was washed with brine, dried over Na2S04, filtered and concentrated to give the desired compound. Yield: 1 10 g

Reference: [1] Patent: CN107286084, 2017, A, . Location in patent: Paragraph 0008
[2] European Journal of Organic Chemistry, 2012, # 31, p. 6248 - 6259,12
[3] European Journal of Organic Chemistry, 2012, # 31, p. 6248 - 6259
[4] Patent: EP2952510, 2015, A1, . Location in patent: Paragraph 0120
[5] Patent: WO2011/33265, 2011, A1, . Location in patent: Page/Page column 107
[6] Journal of Organic Chemistry, 1994, vol. 59, # 21, p. 6173 - 6178
[7] Patent: US2008/261919, 2008, A1, . Location in patent: Page/Page column 18-19
[8] Patent: WO2013/41458, 2013, A1, . Location in patent: Page/Page column 89; 90
[9] Patent: WO2016/95204, 2016, A1, . Location in patent: Page/Page column 63; 64
  • 18
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Reference: [1] Patent: EP1300464, 2003, A1,
  • 19
  • [ 186581-53-3 ]
  • [ 6636-78-8 ]
  • [ 52605-96-6 ]
Reference: [1] Tetrahedron, 1958, vol. 3, p. 49,56
[2] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 23, p. 5083 - 5090
  • 20
  • [ 6636-78-8 ]
  • [ 98-80-6 ]
  • [ 3308-02-9 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 20, p. 2273 - 2276
[2] Tetrahedron, 1992, vol. 48, # 37, p. 8117 - 8126
  • 21
  • [ 109-09-1 ]
  • [ 41288-96-4 ]
  • [ 6636-78-8 ]
Reference: [1] Heterocyclic Communications, 2001, vol. 7, # 5, p. 501 - 506
  • 22
  • [ 6636-78-8 ]
  • [ 52764-11-1 ]
Reference: [1] Patent: US4404020, 1983, A,
[2] Patent: US4067725, 1978, A,
  • 23
  • [ 6636-78-8 ]
  • [ 52605-97-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 23, p. 5083 - 5090
[2] Journal of Organic Chemistry, 1994, vol. 59, # 21, p. 6173 - 6178
[3] Patent: WO2013/41458, 2013, A1,
[4] Patent: CN107286084, 2017, A,
  • 24
  • [ 6636-78-8 ]
  • [ 52605-98-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 23, p. 5083 - 5090
[2] Patent: WO2013/41458, 2013, A1,
  • 25
  • [ 6636-78-8 ]
  • [ 129421-32-5 ]
Reference: [1] Heterocycles, 1994, vol. 38, # 6, p. 1355 - 1360
  • 26
  • [ 6636-78-8 ]
  • [ 74-88-4 ]
  • [ 80827-67-4 ]
Reference: [1] Patent: US4619930, 1986, A,
[2] Patent: US4757073, 1988, A,
  • 27
  • [ 6636-78-8 ]
  • [ 185220-68-2 ]
YieldReaction ConditionsOperation in experiment
58% With iodine; potassium carbonate In water Example 237
4-Amino-6-chloro-2-(1-(7-chlorofuro[2,3c]pyridine-5-yl)ethyl)thio-pyrimidine (Cpd #237)
2-Chloro-3-pyridinol (60 g, 0.46 mole) is dissolved in 700 ml water containing potassium carbonate (220 g, 1.6 mole) in a 21 one neck round bottom flask.
The solution is treated with iodine (141 g, 0.56 mole) and the reaction is stirred 4 h at room temperature.
The excess iodine is quenched with saturated sodium thiosulfate and the pH of the mixture is adjusted to 2 with 12 N hydrochloric acid.
The mixture is extracted with 3*250 ml ethyl acetate.
The combined organics are dried over magnesium sulfate and are concentrated in vacuo to a yellow solid.
The crude solid is recrystallized from 150 ml ethyl acetate and 700 ml heptane to give 69 g (58percent) of 2-chloro-3-hydroxy-6-iodo-pyridine.
The mother liquor is concentrated to a yellow solid which is recrystallized from 60 ml ethyl acetate and 370 ml heptane to provide 15.5 g (13percent).
H-NMR (d6 DMSO): δ 6.90 (d, J=8 Hz, 1); 7.43 (d, J=8 HZ, 1), 10.87 (bs, 1) ppm. 13 C-NMR (d6 DMSO): δ 100.7; 126.5; 134.5; 137.6; 150.2 ppm.
Melting Point: 142-143° C. Infrared (ν max, mineral oil): 3056, 2925, 1554, 1457, 1398, 1289, 1226, 1086 cm-1.
Mass Spectrum, [M/Z](relative intensity): [255](80). Analysis: Calculated for C5 H3 ClINO: C, 23.51; H,1.18; N,5.48. Found: C, 23.44; H,1.22; N,5.39.
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 3, p. 908 - 918
[2] Journal of the American Chemical Society, 1997, vol. 119, # 49, p. 12012 - 12013
[3] Journal of Organic Chemistry, 1998, vol. 63, # 22, p. 7851 - 7859
[4] Tetrahedron, 2007, vol. 63, # 13, p. 2787 - 2797
[5] Journal of the Chemical Society. Perkin Transactions 1, 2002, # 16, p. 1858 - 1868
[6] Patent: US6043248, 2000, A,
[7] Patent: US6685617, 2004, B1, . Location in patent: Page/Page column 123
  • 28
  • [ 6636-78-8 ]
  • [ 127-65-1 ]
  • [ 185220-68-2 ]
Reference: [1] Patent: US2004/53908, 2004, A1,
  • 29
  • [ 6636-78-8 ]
  • [ 478148-61-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4425 - 4436
[2] Patent: WO2004/52894, 2004, A1,
[3] Patent: WO2004/52894, 2004, A1,
[4] Patent: WO2004/52894, 2004, A1,
  • 30
  • [ 6636-78-8 ]
  • [ 478148-60-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4425 - 4436
[2] Patent: WO2004/52894, 2004, A1,
[3] Patent: WO2004/52894, 2004, A1,
[4] Patent: WO2004/52894, 2004, A1,
  • 31
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  • [ 478148-62-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4425 - 4436
[2] Patent: WO2004/52894, 2004, A1,
[3] Patent: WO2004/52894, 2004, A1,
[4] Patent: WO2004/52894, 2004, A1,
  • 32
  • [ 6636-78-8 ]
  • [ 1895-39-2 ]
  • [ 1206977-80-1 ]
YieldReaction ConditionsOperation in experiment
72% With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 4 h; 0097] As shown in step 3-i of Scheme 3, 2-chloro-3-hydroxypyridine (Compound 1005,2.0 g, 15.4 mmol, obtained from Aldrich Chemical Co.) was dissolved in 40 mL of DMF and5.0 mL of water along with sodium chlorodifluoroacetate (4.71 g, 30.9 mmol, obtained fromLancaster Synthesis, Inc.) and anhydrous potassium carbonate (2.56 g; 18.5 mmol). The reaction mixture was heated in an oil bath at 1000C for 2 hours. Another equivalent of sodium chlorodifluoroacetate and 1.2 equiv. of potassium carbonate were added and heating continued for an additional 2.0 hours. After this time, the reaction was cooled and the volatiles removed under reduced pressure. The residue was partitioned between brine and ethyl acetate and the organics washed once more with brine, dried over Na2SO4, filtered, and the volatiles removed under reduced pressure. The product was purified by silica gel chromatography, eluting with a hexanes/DCM to DCM gradient, to produce 2-chloro-3- (difluoromethoxy)pyridine as a white solid (Compound 1006, 2.0 g, 72percent yield): ESMS (M+H) 180; 1H NMR (CDCl3) δ 8.05 (m, IH), 7.45(m, IH), 6.90(m,lH), 6.60(t, IH; J=75Hz), 4.0 l(s, 3H).
72% With potassium carbonate In water; N,N-dimethyl-formamide at 100℃; for 4 h; As shown in step 3-i of Scheme 3,2-chloro-3-hydroxypyridine (Compound 1005,2.0 g, 15.4 mmol, obtained from Aldrich Chemical Co.) was dissolved in 40 mL of DMF and5.0 mL of water along with sodium chlorodifluoroacetate (4.71 g, 30.9 mmol, obtained fromLancaster Synthesis, Inc.) and anhydrous potassium carbonate (2.56 g; 18.5 mmol). The reaction mixture was heated in an oil bath at 1000C for 2 hours. Another equivalent of sodium chlorodifluoroacetate and 1.2 equiv. of potassium carbonate were added and heating continued for an additional 2.0 hours. After this time, the reaction was cooled and the volatiles removed under reduced pressure. The residue was partitioned between brine and ethyl acetate and the organics washed once more with brine, dried over Na2SO4, filtered, and the volatiles removed under reduced pressure. The product was purified by silica gel chromatography, eluting with a hexanes/DCM to DCM gradient, to produce 2-chloro-3-(difluoromethoxy)pyridine as a white solid (Compound 1006, 2.0 g, 72percent yield): ESMS (M+H) 180; 1H NMR (CDCl3) δ 8.05 (m, IH), 7.45(m, IH), 6.90(m,lH), 6.60(t, IH; J=75Hz), 4.0 l(s, 3H).
72% With potassium carbonate In water; N,N-dimethyl-formamide at 100℃; for 4 h; As shown in step 3(a)-i of Scheme 3(a), 2-chloro-3-hydroxypyridine (Compound 2005, 2.0 g, 15.4 mmol, obtained from Aldrich Chemical Co.) was dissolved in 40 mL of DMF and 5.0 mL of water along with sodium chlorodifluoroacetate (4.71 g, 30.9 mmol, obtained from Lancaster Synthesis, Inc.) and anhydrous potassium carbonate (2.56 g; 18.5 mmol). The reaction mixture was heated in an oil bath at 100°C for 2 hours. Another equivalent of sodium chlorodifluoroacetate and 1.2 equiv. of potassium carbonate were added and heating continued for an additional 2.0 hours. After this time, the reaction was cooled and the volatiles removed under reduced pressure. The residue was partitioned between brine and ethyl acetate and the organics washed once more with brine, dried over Na2S04, filtered, and the volatiles removed under reduced pressure. The product was purified by silica gel chromatography, eluting with a hexanes/DCM to DCM gradient, to produce 2-chloro-3- (difluoromethoxy)pyridine as a white solid (Compound 2006, 2.0 g, 72percent yield): ESMS (M+H) 180; 1H NMR (CDC13) δ 8.05 (m, 1H), 7.45(m, 1H), 6.90(m,lH), 6.60(t, 1H; J = 75Hz), 4.01(s, 3H).
69% With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 1 h; This reaction was carried out 3 times. A mixture of potassium carbonate (282 g, 2.04 mol) and N,N-dimethylformamide (750 mL) was heated to 100 °C and slowly treated, in a drop-wise manner over 1 hour, with a solution of 2-chloropyridin-3-ol (66.7 g, 515 mmol) and sodium chloro(difluoro)acetate (200 g, 1.31 mol) in N,N-dimethylformamide (750 mL). After completion of the addition, the reaction mixture was stirred at 100 °C for 1 hour, then cooled to 25 °C and partitioned between water (10 L) and tert-butyl methyl ether (5 L). The aqueous layer was extracted with ethyl acetate (4 x 2.5 L), and the combined organic layers were washed with saturated aqueous sodium chloride solution (6 x 2.5 L), dried over sodium sulfate, filtered, and concentrated in vacuo. The combined crude products from the three reactions were purified via distillation at reduced pressure (30-40 °C, 1-5 mm Hg) to provide the product as a colorless oil. Yield: 192 g, 1.07 mol, 69percent. LCMS m/z 180.0 [M+H]+. 1H NMR (400 MHz, CDCl3) δ 8.26-8.30 (m, 1 H), 7.60 (br d, J=8.2 Hz, 1 H), 7.28 (br dd, J=8.0, 4.8 Hz, 1 H), 6.60 (t, JHF=72.5 Hz, 1 H).

Reference: [1] Patent: WO2010/96389, 2010, A1, . Location in patent: Page/Page column 39-40; 42
[2] Patent: WO2010/135014, 2010, A1, . Location in patent: Page/Page column 47-49
[3] Patent: WO2011/87776, 2011, A1, . Location in patent: Page/Page column 51; 53
[4] Patent: WO2014/207601, 2014, A1, . Location in patent: Page/Page column 88
  • 33
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  • [ 1206977-80-1 ]
YieldReaction ConditionsOperation in experiment
51%
Stage #1: With potassium hydroxide In water for 0.5 h;
Stage #2: at 20℃; for 3 h;
General procedure: Using an apparatus previously described for method B
[21]
, potassium hydroxide (2.52 g, 45 mmol, 15 equiv) and water (2.52 g) were added to the reaction vessel and the mixture was allowed to stir until the potassium hydroxide was almost completely dissolved.
Then, 2-bromo-3-pyridinol (0.354 g, 3 mmol) was added and the mixture stirred for 30 min, after which acetonitrile (10 mL) was added via syringe and the mixture stirred at room temperature.
Fluoroform was then bubbled slowly into the mixture for 2 h, after which the resulting mixture was stirred for one additional hour.
After being quenched with water and extracted with ethyl acetate, the ethyl acetate layer was washed with a saturated solution on sodium hydroxide, separated and concentrated.
Additional impurities were removed via column chromatography on silica gel using an 80:20 mixture of hexanes/methylene chloride to give a 53percent yield of the liquid product, 2-bromo-3-difluoromethoxypyridine (3d):
Reference: [1] Journal of Fluorine Chemistry, 2014, vol. 168, p. 34 - 39
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Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 6, p. 2075 - 2084
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