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[ CAS No. 1206977-80-1 ] {[proInfo.proName]}

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Chemical Structure| 1206977-80-1
Chemical Structure| 1206977-80-1
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Quality Control of [ 1206977-80-1 ]

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Product Details of [ 1206977-80-1 ]

CAS No. :1206977-80-1 MDL No. :MFCD13185847
Formula : C6H4ClF2NO Boiling Point : -
Linear Structure Formula :- InChI Key :HPJAGIYYNJKTOR-UHFFFAOYSA-N
M.W : 179.55 Pubchem ID :53302035
Synonyms :

Calculated chemistry of [ 1206977-80-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.84
TPSA : 22.12 ?2

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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.44 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.903 mg/ml ; 0.00503 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.185 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 1206977-80-1 ]

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 [ 1206977-80-1 ]

* 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.

  • Downstream synthetic route of [ 1206977-80-1 ]

[ 1206977-80-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 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 4h; 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, 72% yield): ESMS (M+H) 180; 1H NMR (CDCl3) delta 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 4h; 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, 72% yield): ESMS (M+H) 180; 1H NMR (CDCl3) delta 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 4h; 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 100C 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, 72% yield): ESMS (M+H) 180; 1H NMR (CDC13) delta 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 1h; 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, 69%. LCMS m/z 180.0 [M+H]+. 1H NMR (400 MHz, CDCl3) delta 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).

  • 2
  • [ 67-56-1 ]
  • [ 1206977-80-1 ]
  • [ 1241752-47-5 ]
YieldReaction ConditionsOperation in experiment
56% With sodium; at 100℃; for 6h;Sealed; [0098] As shown in step 3-ii of Scheme 3, an excess of sodium metal was dissolved into 20 mL anhydrous methanol and <strong>[1206977-80-1]2-chloro-3-(difluoromethoxy)pyridine</strong> (2.O g, 11.1 mmol ) in anhydrous methanol was added. The reaction mixture was stirred in a sealed vessel at 1000C for 6 hours. The volatiles were removed under reduced pressure and the residue was partitioned between EtOAc and brine. The brine was extracted with EtOAc and the combined organics were dried over Na2SO4, filtered, and the volatiles removed under reduced pressure. The product was purified by silica gel chromatography (DCM) to yield 3-(difluoromethoxy)- 2-methoxypyridine as a colorless oil (Compound 1007, 1.1 g, 56% yield: ESMS (M+H) 176.
56% With sodium; at 100℃; for 6h;sealed vessel; As shown in step 3-ii of Scheme 3, an excess of sodium metal was dissolved into 20 mL anhydrous methanol and <strong>[1206977-80-1]2-chloro-3-(difluoromethoxy)pyridine</strong> (2.O g, 11.1 mmol ) in anhydrous methanol was added. The reaction mixture was stirred in a sealed vessel at 1000C for 6 hours. The volatiles were removed under reduced pressure and the residue was partitioned between EtOAc and brine. The brine was extracted with EtOAc and the combined organics were dried over Na2SO4, filtered, and the volatiles removed under reduced pressure. The product was purified by silica gel chromatography (DCM) to yield 3-(difluoromethoxy)- 2-methoxypyridine as a colorless oil (Compound 1007, 1.1 g, 56% yield: ESMS (M+H) 176.
56% With sodium; at 100℃; for 6h; As shown in step 3(a)-ii of Scheme 3(a), an excess of sodium metal was dissolved into 20 mL anhydrous methanol and <strong>[1206977-80-1]2-chloro-3-(difluoromethoxy)pyridine</strong> (2.0 g, 11.1 mmol ) in anhydrous methanol was added. The reaction mixture was stirred in a sealed vessel at 100C for 6 hours. The volatiles were removed under reduced pressure and the residue was partitioned between EtOAc and brine. The brine was extracted with EtOAc and the combined organics were dried over Na2S04, filtered, and the volatiles removed under reduced pressure. The product was purified by silica gel chromatography (DCM) to yield 3-(difluoromethoxy)- 2-methoxypyridine as a colorless oil (Compound 2007, 1.1 g, 56% yield: ESMS (M+H) 176.
  • 3
  • [ 1206977-80-1 ]
  • [ 1241752-50-0 ]
  • 4
  • [ 1206977-80-1 ]
  • [ 1241752-48-6 ]
  • 5
  • [ 1206977-80-1 ]
  • [ 1241752-49-7 ]
  • 6
  • [ 1206977-80-1 ]
  • 3-[(benzyloxy)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 3-[(benzyloxy)methyl]-6-(4-[3-(difluoromethoxy)pyridin-2-yl]oxy}-2-methylphenyl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With caesium carbonate; In dimethyl sulfoxide; at 80 - 90℃; for 69h; A suspension of C39 (10 g, 27 mmol), C36 (5.88 g, 32.7 mmol), and cesium carbonate (99%, 13.5 g, 41.0 mmol) in dimethyl sulfoxide (200 mL) was heated to 80 C for 18 hours. Compound C36 (2.9 g, 16 mmol) was added, and the reaction mixture was heated at 90 C for 3 hours, then at 80 C for 66 hours. After cooling to room temperature, the reaction mixture wasdiluted with water and extracted three times with ethyl acetate. The combined organic layers were washed with water (5 x 300 mL), washed with saturated aqueous sodium chloride solution (200 mL), dried over magnesium sulfate, filtered, and concentrated in vacuo. Purification via silica gel chromatography (Gradient: 25% to 50% ethyl acetate in heptane) provided the product as a viscous, light yellow oil. Yield: 10.8 g, 21.2 mmol, 78%. LCMS m/z 510.2 [M+H]+. 1H NMR (400 MHz, CDCl3) delta 8.05 (dd, J=4.9, 1.7 Hz, 1 H), 7.61-7.65 (m, 1 H), 7.40-7.44 (m, 2H), 7.30-7.36 (m , 2H), 7.24-7.29 (m, 1 H), 7.11-7.16 (m, 2H), 7.10 (dd, J=7.9, 4.9 Hz, 1 H), 7.08 (br d, J=8 Hz, 1 H), 6.70 (t, JHF=73.5 HZ, 1 H), 5.61 (AB quartet, JAB=9.5 Hz, DeltanuAlphaBeta=9.2 Hz, 2H), 4.79 (br s, 2H), 3.04 (s, 3H), 2.16 (br s, 3H), 1.66 (s, 3H).
  • 7
  • [ 1206977-80-1 ]
  • 3-[(benzyloxy)methyl]-6-(4-hydroxy-2-methylphenyl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 6-(4-((3-(difluoromethoxy)pyridin-2-yl)oxy)-2-methylphenyl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • (-)-6-(4-[3-(difluoromethoxy)pyridin-2-yl]oxy}-2-methylphenyl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 8
  • [ 75-46-7 ]
  • [ 6636-78-8 ]
  • [ 1206977-80-1 ]
YieldReaction ConditionsOperation in experiment
51% 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 53% yield of the liquid product, 2-bromo-3-difluoromethoxypyridine (3d):
  • 9
  • [ 6636-78-8 ]
  • [Cu(1,10-phenanthroline)2][O2CCF2Cl] [ No CAS ]
  • [ 1206977-80-1 ]
  • 10
  • [ 1206977-80-1 ]
  • 6-(4-hydroxy-2-methylphenyl)-1,5-dimethyl-3-[2-(trimethylsilyl)ethoxy]methyl}pyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 6-(4-((3-(difluoromethoxy)pyridin-2-yl)oxy)-2-methylphenyl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 11
  • [ 1206977-80-1 ]
  • 6-(4-hydroxy-2-methylphenyl)-1,5-dimethyl-3-[2-(trimethylsilyl)ethoxy]methyl}pyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • C25H31F2N3O5Si [ No CAS ]
  • 12
  • [ 1206977-80-1 ]
  • 6-(indolin-5-yl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
  • 6-(1-(3-(difluoromethoxy)pyridin-2-yl)indolin-5-yl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione [ No CAS ]
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