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[ CAS No. 114077-82-6 ] {[proInfo.proName]}

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Chemical Structure| 114077-82-6
Chemical Structure| 114077-82-6
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Product Details of [ 114077-82-6 ]

CAS No. :114077-82-6 MDL No. :MFCD04112523
Formula : C6H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :DYRMBQRXOMOMNW-UHFFFAOYSA-N
M.W : 141.56 Pubchem ID :14046674
Synonyms :

Calculated chemistry of [ 114077-82-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.63
TPSA : 29.96 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.59 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 9.89 mg/ml ; 0.0699 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.387 mg/ml ; 0.00274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 114077-82-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114077-82-6 ]

* 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 [ 114077-82-6 ]
  • Downstream synthetic route of [ 114077-82-6 ]

[ 114077-82-6 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 114077-82-6 ]
  • [ 10177-29-4 ]
YieldReaction ConditionsOperation in experiment
56% With potassium permanganate In water for 3 h; Heating / reflux A mixture of the 5.9 g of product from step a) above, (42 mmol, 1 eq.) with 6.6 g of potassium permanganate (42 mmol, 1 eq.) in 200 ml of water is reflux heated for 3 hrs. The mixture is then hot-filtered and the residue is washed with 500 ml of hot water. The combined filtrate is concentrated to 50 ml, the pH is adjusted to 3 with 1N HCl and the solution is reconcentrated. This solution is placed at 4° C. for the crystallization of the product which is filtered and dried. 3.71 g (56percent) of the desired acid is obtained. NMR (1H, CDCl3/DMSO-d6): 7.67 (d, J=4.8 Hz; 1H), 8.66 (d, J=4.8 Hz; 1H), 8.86 (s; 1H), 14.23 (large; 2H).
Reference: [1] Patent: US2005/80085, 2005, A1, . Location in patent: Page/Page column 8
[2] Organic and Biomolecular Chemistry, 2014, vol. 12, # 30, p. 5781 - 5788
  • 2
  • [ 114077-82-6 ]
  • [ 189449-41-0 ]
YieldReaction ConditionsOperation in experiment
42% With sodium borohydrid; acetic acid In tetrahydrofuran; methanol Example 5
4-chloro-3-hydroxymethylpyridine
To a solution of 4-chloro-3-pyridyl carboxyaldehyde (140 mg, 1.0 mmol) in THF (1 mL) at 0° C. was added methanol (1 mL) followed by portionwise addition of sodium borohydride (75 mg, 2.0 mmol).
After 1 hr, acetic acid (0.15 ml) was added and the reaction mixture was evaporated to dryness with rotary evaporator at room temperature.
The solid residue was chromatographed on silica gel column (1percent MeOH/dichloromethane) to afford 60 mg (42percent) of the title compound. 1H NMR (CDCl3) δ4.30 (br s, 1H), 4.80 (s, 2H), 7.30 (d, 1H, J=5), 8.34 (d, 1H, J=5), 8.62 (s, 1H).
42% With sodium borohydrid; acetic acid In tetrahydrofuran; methanol Example 5
4-chloro-3-hydroxymethylpyridine
To a solution of 4-chloro-3-pyridyl carboxyaldehyde (140 mg, 1.0 mmol) in THF (1 mL) at 0° C. was added methanol (1mL) followed by portionwise addition of sodium borohydride (75 mg, 2.0 mmol).
After 1 hr, acetic acid (0.15 ml) was added and the reaction mixture was evaporated to dryness with rotary evaporator at room temperature.
The solid residue was chromatographed on silica gel column (1percent MeOH/dichloromethane) to afford 60 mg (42percent) of the title compound. 1H NMR (CDCl3) δ4.30 (br s, 1H), 4.80 (s, 2H), 7.30 (d, 1H, J=5), 8.34 (d, 1H, J=5), 8.62 (s, 1H).
42% With sodium borohydrid; acetic acid In tetrahydrofuran; methanol Example 5
4-chloro-3-hydroxymethylpyridine
To a solution of 4-chloro-3-pyridyl carboxyaldehyde (140 mg, 1.0 mmol) in THF (1 mL) at 0° C. was added methanol (1 mL) followed by portionwise addition of sodium borohydride (75 mg, 2.0 mmol).
After 1 hr, acetic acid (0.15 ml) was added and the reaction mixture was evaporated to dryness with rotary evaporator at room temperature.
The solid residue was chromatographed on silica gel column (1percent MeOH/dichloromethane) to afford 60 mg (42percent) of the title compound. 1H NMR (CDCl3) δ 4.30 (br s, 1H), 4.80 (s, 2H), 7.30 (d, 1H, J=5), 8.34 (d, 1H, J=5), 8.62 (s, 1H).
42 % With sodium borohydrid; acetic acid In tetrahydrofuran; methanol Example 5
4-chloro-3-hydroxymethylpyridine
To a solution of 4-chloro-3-pyridyl carboxyaldehyde (140 mg, 1.0 mmol) in THF (1 mL) at 0 °C was added methanol (1mL) followed by portionwise addition of sodium borohydride (75 mg, 2.0 mmol).
After 1 hr, acetic acid (0.15 ml) was added and the reaction mixture was evaporated to dryness with rotary evaporator at room temperature.
The solid residue was chromatographed on silica gel column (1percent MeOH / dichloromethane) to afford 60 mg (42 percent) of the title compound. 1H NMR (CDCl3) δ 4.30 (br s, 1H), 4.80 (s, 2H), 7.30 (d, 1H, J=5), 8.34 (d, 1H, J=5), 8.62 (s, 1H).

Reference: [1] Synthesis, 1999, # 8, p. 1294 - 1296
[2] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 20, p. 5841 - 5863
[3] Tetrahedron, 2006, vol. 62, # 10, p. 2240 - 2246
[4] Journal of Medicinal Chemistry, 2002, vol. 45, # 13, p. 2832 - 2840
[5] Patent: US6025352, 2000, A,
[6] Patent: US6030965, 2000, A,
[7] Patent: US6057312, 2000, A,
[8] Patent: US6066630, 2000, A,
[9] Patent: US6087355, 2000, A,
[10] Patent: US5859256, 1999, A,
[11] Patent: EP1059293, 2000, A1,
[12] Synlett, 2013, vol. 24, # 1, p. 49 - 52
[13] Organic and Biomolecular Chemistry, 2014, vol. 12, # 30, p. 5781 - 5788
  • 3
  • [ 124-41-4 ]
  • [ 114077-82-6 ]
  • [ 82257-15-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 81 - 87
  • 4
  • [ 626-61-9 ]
  • [ 68-12-2 ]
  • [ 114077-82-6 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.5 h;
Stage #2: at 20℃;
[0146] A solution (50 ml) of 4-chloropyridine (25.0 g, 0.22 mol) in tetrahydrofuran was added dropwise to a tetrahydrofuran solution (300 ml) of lithium diisopropylamide prepared from a solution (179 ml, 0.29 mol) of 1.6 M n-butyllithium in hexane and diisopropylamine (33.4 g, 0.33 mol) under an argon atmosphere at -78 DEG C. After stirring for 30 min., DMF (19.3 g, 0.26 mol) was added and the mixture was gradually heated to room temperature. The reaction mixture was extracted with ethyl acetate (200 ml) - 5percent NH4Cl aq. (300 ml). The organic layer was dried (MgSO4) and the solvent was evaporated under reduced pressure to give a crude title compound (27 g, 86percent) as an oil.<1>H-NMR (200Hz, CDCl3) delta : 7.45 (1H, d, J = 5.0 Hz), 8.69 (1H, d, J = 5.0Hz), 9.05 (1H, s), 10.51 (1H, S).
70%
Stage #1: With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; Inert atmosphere
4-Chloropyridine 1 is obtained by neutralization of 4-chloropyridine hydrochloride with 10percent NaOH as described in SCHMID WOLKOFF (Canadian Journal of Chemistry, vol. 50, p. 1181-1187, 1972). 4-Chloropyridine 1 (15 mmol) is reacted in THF (250 ml) at -78° C. (nitrogen atmosphere) with 1.2 equivalents of lithium diisopropylamide (1.5 M solution in hexanes containing one equivalent of THF, ALDRICH) (THRASHER et al., Heterocycles, vol. 67, p. 543-547, 2006).Reaction of the resulting anion with either an excess of anhydrous DMF or an excess of methyl formate allows the formation of 4-chloropyridine-3-carboxaldehyde 2, isolated in the form of a colorless solid (60-70percent).
28% With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78 - 20℃; for 16 h; To a solution of diisopropylamine (18.2 mL, 0.13 mol) in THF (200 mL, 0.5 M) at - 78°C was added n-butyl lithium (2.5 M in hexane, 52 mL, 0.13 mol) dropwise. After 30 min, 4-chloropyridine from Step A in THF (10 mL) was added and the reaction mixture was stirred at-78°C for 1 h. To the resulting reddish-brown solution AT-78 °C was added N, N-DIMETHYLFORMAMIDE (12.4 mL, 0.16 mol). The reaction mixture was allowed to warm slowly to room temperature over a 15 h period, and then the reaction was quenched with water (150 mL). The THF was removed in vacuo and the aqueous layer was extracted with isopropyl acetate (3 x 150 mL). The organic layers were combined, dried over sodium sulfate, filtered and the solvent was removed in vacuo to give the crude product as a brown oil. This residue was purified by silica gel chromatography (using 5percent ETOH in EtOAc) to afford 3.97 g of the title intermediate as a yellow solid (RF = 0.6, 28percent yield).
Reference: [1] Patent: EP1348706, 2003, A1, . Location in patent: Page/Page column 37
[2] Patent: US2011/53975, 2011, A1, . Location in patent: Page/Page column 60
[3] Journal of the American Chemical Society, 2013, vol. 135, # 40, p. 14916 - 14919
[4] Patent: WO2018/152329, 2018, A1, . Location in patent: Page/Page column 44
[5] Patent: WO2004/41806, 2004, A2, . Location in patent: Page 88-89
[6] Synthesis, 1999, # 8, p. 1294 - 1296
[7] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 20, p. 3521 - 3525
[8] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 20, p. 5841 - 5863
[9] Journal of Medicinal Chemistry, 2002, vol. 45, # 13, p. 2832 - 2840
[10] Patent: WO2009/87238, 2009, A2, . Location in patent: Page/Page column 97-98
  • 5
  • [ 626-61-9 ]
  • [ 109-94-4 ]
  • [ 114077-82-6 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -60 - 0℃; for 0.75 h;
Stage #2: at -90 - -60℃;
35.8 ml of n-BuLi (1.6 M in hexane; 57 mmol, 1 eq.) is added to a solution of 7.5 ml of N,N-diisopropylamine in 100 ml of tetrahydrofuran at -60° C. in nitrogen. The mixture is then left under stirring at 0° C. for 45 min before being cooled to -90° C. To this solution, a solution of 6.5 g of 4-chloropyridine (57 mmol, 1 eq.) in 25 ml of tetrahydrofuran is added drop by drop such that the temperature remains between -70 and -60° C. The mixture is left under stirring at -70° C. for 3 hrs. Then, a solution of 5.1 ml of ethylformate (63 mmol, 1.1 eq.) in 10 ml of tetrahydrofuran is added. The mixture is left under stirring for 1 hr at -65/-70° C. and the reaction mixture is then returned to -10° C. and hydrolysed with water. The organic phase is separated and the aqueous phase is extracted 3 times with ethyl acetate. The combined organic phases are dried on Na2SO4 and the solvent is evaporated. 5.91 g (73percent) of formylated product is obtained. NMR (1H, CDCl3/DMSO-d6): 7.46 (d, J=5.6 Hz; 1H), 8.69 (d, J=5.6 Hz; 1H), 9.05 (s; 1H), 10.51 (s; 1H).
Reference: [1] Patent: US2005/80085, 2005, A1, . Location in patent: Page/Page column 8
[2] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 81 - 87
  • 6
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  • [ 68-12-2 ]
  • [ 114077-82-6 ]
YieldReaction ConditionsOperation in experiment
65%
Stage #1: With lithium diisopropyl amide In tetrahydrofuran
Stage #2: at 20℃;
Example 18; Preparation of ter?-butyl-2-((4-mercaptopyridin-3-yl)methylthio)ethyl carbamate; ), DMF ) c H3OH h; Step 1 : LDA (0.11 mmol) was added to 4-chloropyridine 1 (15 g, 0.1 mol) in THF (250 mL) dropwise at -6O0C and stirred at this temperature for 1 hr. Then, DMF (9.3 mL, 0.12 mol) was added and stirred at rt overnight. The product was extracted with ethyl acetate from water. The combined organic layer was dried(Na2SO4), filtered and concentrated. The residue was purified by column chromatography (PE:EA = 10:1) to afford 4.6 g white solid, yield 65percent. 1H NMR (400 MHz, CDCl3):10.51 (s, IH), 9.05 (s, IH), 8.08 (d, IH), 7.45 (d, IH).
65%
Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1 h;
Stage #2: at 20℃;
Step 1: LDA (0.11 mmol) was added to 4-chloropyridine 1 (15 g, 0.1 mol) in THF (250 mL) dropwise at -60°C and stirred at this temperature for 1 h. Then, DMF (9.3 mL, 0.12 mol) was added and stirred at room temperature overnight. The product was extracted with EA from water. The combined organic layer was dried(Na2SCU), filtered and concentrated. The residue was purified by column <n="90"/>chromatography (P.E/EA 10:1) to afford 4.6 g white solid, yield 65percent. 1HNMR (400MHz, CDCl3): 10.51 (s, 1H), 9.05 (s, 1H), 8.08 (d, 1H), 7.45 (d, 1H).
36%
Stage #1: With sodium hydrogencarbonate In diethyl ether for 1 h;
Stage #2: With lithium diisopropyl amide In tetrahydrofuran at -78 - -40℃; for 1 h;
Stage #3: at -78 - 20℃; for 18 h;
Saturated NaHCO3 was added to a suspension of 4-chloropyridinium hydrochloride (10 g, 67 mmol) in diethyl ether (100 mL).The biphasic mixture was stirred for 1 h, then separated. The aqueous layer was extracted with diethyl ether (3 x 50 mL). Combined organic layers were dried over Na2SO4 andconcentrated. The resulting oil was purified by distillation to afford pure 4-chloropyridine.A -78 °C solution of 2 M lithium diisopropylamide (LDA) in heptane/tetrahydrofuran (THF)(19 mL, 38.04 mmol, 1.2 equiv.) was diluted in THF (60 mL) and treated with the dropwiseaddition of a solution of 4-chloropyridine (3.6 g, 31.7 mmol, 1 equiv.) in THF (10 mL). Themixture was slowly warmed to -40 °C and stirred 1 h before returning to -78 °C. Dimethylformamide (DMF, 3.0 mL, 38.04 mmol, 1.2 equiv.) was added, and the reaction was stirred 2 h at -78 °C, then warmed to RT as ice bath expired and stirred 16 h. The reaction was cooled to -10 °C and quenched with sat. NH4C1 (5 mL). The reaction wasdiluted with water and extracted with ethyl acetate. The organic layers were washed with brine, dried over Na2SO4 and concentrated. The crude red oil was purified by silica gel chromatography (30percent EtOAc/hexanes) to afford the title compound as a yellow tinted oil which crystalized to clear needles under argon (1.6 g, 36percent yield). Spectra matched the literature reports. ‘H-NIVIR (400 IVIHz, CDC13): = 10.51 (s, 1 H); 9.05 (s, 1 H); 8.68 (d, J5.76 Hz, 1 H); 7.43 (d, J 5.4 Hz, 1 H).
Reference: [1] Patent: WO2010/30811, 2010, A2, . Location in patent: Page/Page column 73-74
[2] Patent: WO2009/55696, 2009, A1, . Location in patent: Page/Page column 87-88
[3] Heterocycles, 2006, vol. 67, # 2, p. 543 - 547
[4] Patent: WO2018/152329, 2018, A1, . Location in patent: Page/Page column 50; 51
[5] Patent: US2010/75981, 2010, A1, . Location in patent: Page/Page column 7-8
[6] Synlett, 2013, vol. 24, # 1, p. 49 - 52
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Reference: [1] Patent: WO2006/41797, 2006, A2, . Location in patent: Page/Page column 47
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YieldReaction ConditionsOperation in experiment
480 mg With manganese(IV) oxide In ethyl acetate for 4 h; Reflux Manganese dioxide (1.53 g) was added to a solution of (4-chloro pyridin-3-yl)methanol (630 mg) in ethyl acetate (15 mL), followed by refluxing for 2 hours. Manganese dioxide (382 mg) was added thereto, followed by refluxing for 2 hours. The reaction mixture was cooled to room temperature, the insoluble materials were filtered off, and the solvent was distilled off under reduced pressure. The obtained residues were purified by silica gel column chromatography (hexane:ethyl acetate=7:3→3:7), whereby 4-chloronicotinic aldehyde (480 mg) was obtained as a white solid
Reference: [1] Synlett, 2013, vol. 24, # 1, p. 49 - 52
[2] Patent: US2016/168139, 2016, A1, . Location in patent: Paragraph 0951; 0956; 0957
  • 9
  • [ 109-72-8 ]
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  • [ 109-94-4 ]
  • [ 114077-82-6 ]
YieldReaction ConditionsOperation in experiment
21% With diisopropylamine In tetrahydrofuran; sodium hydrogencarbonate EXAMPLE 21
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]thieno[3,2-c]pyridine-2-carboxamide Dihydrochloride
Preparation of the Acid:
4-Chloropyridine hydrochloride (15 g, 99.9 mmol) is free-based by stirring in 1000 mL 1:1 saturated NaHCO3/ether for 1 h.
The layers are allowed to separate, the aqueous layer is extracted with ether (2*175 mL), and the combined organic layer is dried over MgSO4, filtered, and concentrated to an oil. THF (300 mL) is chilled to -70° C. in a dry flask. N-butyllithium (105.1 mL, 168.2 mmol) is added drop-wise, and the mixture is placed in an ice bath.
Diisopropylamine (23.6 mL. 168.4 mmol) in THF (50 mL) is added drop-wise, the yellow solution is stirred for 30 min, and the reaction is cooled to -70° C. The free-based 4-chloropyridine oil (9.55 g, 84.1 mmol) is dissolved in THF (50 mL) and added drop-wise to the chilled yellow solution, that turned dark red after the addition.
The reaction is stirred at -70° C. for 2 h.
Ethyl formate (13.6 mL, 168.3 mmol) in THF (25 mL) is then added drop-wise to the dark solution at -70° C.
After 2 hours, the reaction is warmed to -10° C. and quenched with water (450 mL).
The layers are allowed to separate, and the aqueous layer is extracted with ether (3*200 mL).
The combined organic layer is dried over MgSO4, filtered, and concentrated in vacuo to an oil.
The crude material is chromatographed over 320 g slurry-packed silica eluding with 30percent EtOAc/hexane.
The fractions with the desired compound are collected and concentrated to an orange oil which solidified under vacuum, affording 4-chloropyridine-3-carboxaldehyde (C140) as an orange solid (21percent yield).
Reference: [1] Patent: US2003/45540, 2003, A1,
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Reference: [1] Patent: US2002/193596, 2002, A1,
  • 11
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  • [ 2591-86-8 ]
  • [ 114077-82-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 3, p. 662 - 667
  • 12
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Reference: [1] Patent: WO2008/49855, 2008, A2, . Location in patent: Page/Page column 40
  • 13
  • [ 7379-35-3 ]
  • [ 114077-82-6 ]
Reference: [1] Patent: US2011/53975, 2011, A1,
  • 14
  • [ 10177-29-4 ]
  • [ 114077-82-6 ]
Reference: [1] Patent: US2016/168139, 2016, A1,
  • 15
  • [ 114077-82-6 ]
  • [ 633328-88-8 ]
Reference: [1] Patent: WO2017/127371, 2017, A1,
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