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[ CAS No. 33252-63-0 ] {[proInfo.proName]}

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Chemical Structure| 33252-63-0
Chemical Structure| 33252-63-0
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Quality Control of [ 33252-63-0 ]

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Product Details of [ 33252-63-0 ]

CAS No. :33252-63-0 MDL No. :MFCD00042315
Formula : C6H4F3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :BYRJSCNPUHYZQE-UHFFFAOYSA-N
M.W : 163.10 Pubchem ID :147443
Synonyms :

Calculated chemistry of [ 33252-63-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.26
TPSA : 33.12 ?2

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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.884 mg/ml ; 0.00542 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.55 mg/ml ; 0.00952 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.77 mg/ml ; 0.00472 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 33252-63-0 ]

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

Application In Synthesis of [ 33252-63-0 ]

* 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 [ 33252-63-0 ]

[ 33252-63-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 422-64-0 ]
  • [ 33252-63-0 ]
  • [ 115591-73-6 ]
  • 2
  • [ 33252-63-0 ]
  • [ 76041-73-1 ]
YieldReaction ConditionsOperation in experiment
99.8% To a solution of 5-(trifluoromethyl)pyridin-2-ol (10.52 g, 62 mmol) and sodium acetate (5.29 g, 64 mmol) in glacial acetic acid (38 mL) was added bromine (3.36 mL, 65 mmol) at room temperature. The white cloudy solution slowly turned into a clear brown solution, which was heated at 80 C. for 2.5 h. The mixture was allowed to cool to room temperature and then evaporated under reduced pressure. The residue was neutralized with saturated NaHCO3 solution to pH=8. The resulting solution was extracted with EtOAc three times. The combined extracts were dried over MgSO4, filtered, and evaporated in vacuo to yield 15.1 g (99.8%) of the crude product (15.1 g, 98.8%) as a white solid. LC-MS calculated for C6H3BrF3NO: (M+H)+241.9; found 241.9/243.9. Step A-2
98% With bromine; sodium acetate; In acetic acid; at 80℃; for 2.5h; To a solution of 5-trifluoromethyl-2-pyridinal (51 g, 310 mmol) and sodium acetate (26. 2G, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 ML, 325 mmol) and the resulting mixture was heated at 80 C for 2.5 h. The reaction was allow to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NaHC03 solution and extracted with ethyl acetate (3 x 200 mL). The organics were combined, dried over MGS04, filtered, and evaporated in vacuo to yield 74.45 g (98%) of the crude product. 1H NMR (400 MHz, CDC13) 8 8.04 (d, J=2.6 Hz, 1H), 7.89 (m, 1H).
98.7% With bromine; sodium acetate; In acetic acid; at 80℃; for 2.5h; To a solution of 5-TRIFLUOROMETHYL-2-PYRIDINOL (51. 0 g, 307 mmol) and sodium acetate (26.2 g, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 mL, 325 mmol) and the resulting mixture was heated at 80 C for 2.5 hours. The reaction was allow to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NAHC03 solution and extracted with ethyl acetate (3 x 200 mL). The organic layers were combined, dried over MgS04, filtered, and evaporated in vacuo to yield 74.45 g (98.7%) of the crude PRODUCT. H NMR (400 MHz, CD) 5 8.04 (d, J=2.6 Hz, 1H), 7.89 (m, 1H).
98.7% INTERMEDIATE 2; Step A; To a solution of 5-trifluoromethyl-2-pyridinol (51.0 g, 307 mmol) and sodium acetate (26.2 g, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 mL, 325 mmol) and the resulting mixture was heated at 80 C. for 2.5 hours. The reaction was allow to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NaHCO3 solution and extracted with ethyl acetate (3×200 mL). The organic layers were combined, dried over MgSO4, filtered, and evaporated in vacuo to yield 74.45 g (98.7%) of the crude product. 1H NMR (400 MHz, CDCl3) delta 8.04 (d, J=2.6 Hz, 1H), 7.89 (m, 1H).
98% With bromine; sodium acetate; In acetic acid; at 80℃; for 2.5h; To a solution of 5-trifluoromethyl-2-pyridinal (51 g, 310 mmol) and sodium acetate (26.2 g, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 mL, 325 mmol) and the resulting mixture was heated at 80 C. for 2.5 h. The reaction was allowed to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NaHCO3 solution and extracted with ethyl acetate (3×200 mL). The organics were combined, dried over MgSO4, filtered, and evaporated in vacuo to yield 74.45 g (98%) of the crude product. 1H NMR (400 MHz, CDCl3) delta 8.04 (d, J=2.6 Hz, 1H), 7.89 (m, 1H).
98.7% With bromine; sodium acetate; In acetic acid; at 80℃; for 2.5h; To a solution of 5-trifluoromethyl-2-pyridinol (51.0 g, 307 mmol) and sodium acetate (26.2 g, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 mL, 325 mmol) and the resulting mixture was heated at 80 C. for 2.5 hours. The reaction was allow to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NaHCO3 solution and extracted with ethyl acetate (3×200 mL). The organic layers were combined, dried over MgSO4, filtered, and evaporated in vacuo to yield 74.45 g (98.7%) of the crude product. 1H NMR (400 MHz, CDCl3) delta 8.04 (d, J=2.6 Hz, 1H), 7.89 (m, 1H).
95% With bromine; sodium acetate; In acetic acid; at 80℃; for 2h; To a solution of 5-TRIFLUOROMETHYL-2-PYRIDINOL (21.37 g, 131 mmol), and sodium acetate (11.23 g , 107 mmol) in glacial acetic acid was added bromine (6.94 ml, 135 mmol), and the resulting mixture stirred at 80 C for 2 hours. The cooled reaction mixture was evaporated and the residue basified by the addition of saturated NAHC03 (500 ml), and extracted with ethyl acetate (3 x 300 ml); the combined ethyl acetate layers were dried over MGS04, filtered and evaporated in vacuo to give the product (30.21 g, 95%) ; IH NMR 500MHZ (CDC13) 8 = 8.00 (1H, d, J = 2.29 Hz), 8.16 (LH, d, J=2. 29HZ).
85% With N-Bromosuccinimide; In N,N-dimethyl-formamide; for 2h; lambda/-bromosuccinimide (NBS, 39.0Og, 0.22 mol) is added portionwise to a solution of 5-(trifluoromethyl)pyridin-2-ol (30.0Og, 0.18 mol) in DMF (180 ml_), and the resulting mixture is stirred for 2 hours. The mixture is poured into water (1200 mL) and the precipitate was collected by filtration. The crystal is dried in vacuo to give the product as a white solid (1st crystal : 28.1Og). The filtrate is extracted with EtOAc, and the organic layer is concentrated.The residue is poured into water and the precipitate is collected by filtration. The crystal is dried in vacuo to give 3-bromo-5-(trifluoromethyl)pyridin-2-ol (2nd crystal : 9.65 g, total:37.75g, 85 % yield) as a yellow solid.1H-NMR (400MHz, CDCI3), delta (ppm): 7.86 (d, 1H), 8.02 (d, 1H), 13.17 (br, 1H).
With N-Bromosuccinimide; In N,N-dimethyl-formamide; for 2h; V-bromosuccinimide (NBS, 39.0Og, 0.22 mol) is added portionwise to a solution of 5- {trifluoromethyl)pyridin-2-ol (30.0Og, 0.18 mol) in DMF (180 ml_), and the resulting mixture is stirred for 2 hours. The mixture is poured into water (1200 ml.) and the precipitate is collected by filtration. The crystal is dried in vacuo to give the product as a white solid (1st crystal : 28.1Og). The filtrate is extracted with EtOAc, and the organic layer is concentrated. The residue is poured into water and the precipitate is collected by filtration. The crystal is dried in vacuo to give 3-bromo-5-(trifluoromethyl)pyridin-2-ol as a yellow solid. 1H-NMR (400MHz, CDCI3), delta (ppm): 7.86 (d, 1 H), 8.02 (d, 1 H), 13.17 (br, 1 H).
With N-Bromosuccinimide; In N,N-dimethyl-formamide; for 2h; lambda/-bromosuccinimide (NBS, 39.0Og, 0.22 mol) is added portionwise to a solution of 5- (trifluoromethyl)pyridin-2-ol (30.0Og, 0.18 mol) in DMF (180 mL), and the resulting mixture is stirred for 2 hours. The mixture is poured into water (1200 mL) and the precipitate is collected by filtration. The crystal is dried in vacuo to give the product as a white solid (1st crystal : 28.1Og). The filtrate is extracted with EtOAc, and the organic layer is concentrated. The residue is poured into water and the precipitate is collected by filtration. The crystal is dried in vacuo to give 3-bromo-5-(trifluoromethyl)pyridin-2-ol as a yellow solid. <n="45"/>Case 505091H-NMR (400MHz, CDCI3), delta (ppm): 7.86 (d, 1 H), 8.02 (d, 1H), 13.17 (br, 1 H).
With bromine; sodium acetate; In acetic acid; at 80℃; for 2.5h; INTERMEDIATE 4 To a solution of 5-trifluoromethyl-2-pyridinal (51 g, 310 mmol) and sodium acetate (26.2g, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 mL, 325 mmol) and the resulting mixture was heated at 80 C for 2.5 h. The reaction was allow to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NaHC03 solution and extracted with ethyl acetate (3 x 200 mL). The organics were combined, dried over MgS04, filtered, and evaporated in vacuo to yield 74.45 g (98%) of the crude product.

  • 3
  • [ 33252-63-0 ]
  • [ 76041-73-1 ]
YieldReaction ConditionsOperation in experiment
98% With bromine; sodium acetate; acetic acid; at 80℃; for 2.5h; INTERMEDIATE 7 Step A; To a solution of 5-trifluoromethyl-2-pyridinal (51 g, 310 mmol) and sodium acetate (26.2g, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 mL, 325 mmol) and the resulting mixture was heated at 80 C for 2.5 h. The reaction was allow to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NaHC03 solution and extracted with ethyl acetate (3 x 200 mL). The organics were combined, dried over MgS04, filtered, and evaporated in vacuo to yield 74.45 g (98%) of the crude product. 1H NMR (400 MHz, CDC13) 8 8.04 (d, J=2.6 Hz, 1H), 7.89 (m, 1H).
98% With bromine; sodium acetate; acetic acid; at 80℃; for 2.5h; INTERMEDIATE 7; Step A; To a solution of 5-trifluoromethyl-2-pyridinal (51 g, 310 mmol) and sodium acetate (26.2g, 319 mmol) in glacial acetic acid (200 mL) was added bromine (16.7 mL, 325 mmol) and the resulting mixture was heated at 80 C for 2.5 h. The reaction was allow to cool to room temperature and then was evaporated under reduced pressure. The residue was neutralized with saturated NaHC03 solution and extracted with ethyl acetate (3 x 200 mL). The organics were combined, dried over MgS04, filtered, and evaporated ilz vacuo to yield 74.45 g (98%) of the crude product.
  • 4
  • [ 327056-62-2 ]
  • [ 33252-63-0 ]
  • 5-[5-(trifluoromethyl)pyridin-2-yl]oxy}pyridine-2-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With potassium carbonate; In N,N-dimethyl acetamide; at 100℃; for 3h; Step A: A mixture of 5-(trifluoromethyl)pyridin-2-ol (1.0 g,8.2 mmol), <strong>[327056-62-2]2-cyano-5-fluoropyridine</strong> (1.5 g, 9.0 mmol), K2CO3(1.4 g, 9.8 mmol) and DMA (3.0 mL) was stirred at 100 C for 3 h.After cooling to room temperature, the reaction mixture wasdiluted with water and extracted with AcOEt. The organic layerwas washed with brine, dried over Na2SO4 and concentrated invacuo. The resulting residue was purified by silica gel chromatography(hexane-AcOEt) to give 5-[5-(trifluoromethyl)pyridin-2-yl]oxy}pyridine-2-carbonitrile (1.9 g, 86%) as a colorless solid. 1HNMR (CDCl3) d: 8.80 (1H, d, J = 2.0 Hz), 8.02 (1H, dd, J = 8.4,2.5 Hz), 7.89 (1H, d, J = 9.0 Hz), 7.72 (1H, s), 7.59 (1H, dd, J = 9.8,2.7 Hz), 6.78 (1H, d, J = 9.8 Hz). MS (ESI+) m/z: 266 (M+H)+.
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