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[ CAS No. 311-86-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 311-86-4
Chemical Structure| 311-86-4
Structure of 311-86-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 311-86-4 ]

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Product Details of [ 311-86-4 ]

CAS No. :311-86-4 MDL No. :MFCD09763638
Formula : C3H4BrF3O Boiling Point : -
Linear Structure Formula :- InChI Key :FJNZCBUVTKMTNI-UHFFFAOYSA-N
M.W : 192.96 Pubchem ID :534005
Synonyms :

Calculated chemistry of [ 311-86-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.76
TPSA : 20.23 ?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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.81 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -1.51
Solubility : 5.94 mg/ml ; 0.0308 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.5
Solubility : 6.1 mg/ml ; 0.0316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 311-86-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 311-86-4 ]

* 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 [ 311-86-4 ]

[ 311-86-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 677-21-4 ]
  • [ 311-86-4 ]
YieldReaction ConditionsOperation in experiment
90.2% 4.0mol of glacial acetic acid was added to the reaction flask, and the temperature was increased to 90 C with stirring. 0.4mol of NBS and 6.4g of concentrated sulfuric acid were added, and 3,3,3-trifluoropropene was introduced at the same time. After the reaction system was clarified, 0.20mol of NBS and 3.2 G of concentrated sulfuric acid, the reaction system clarified, then add 0.40molNBS and 6.4g concentrated sulfuric acid, the reaction system clarified, 80C reaction 2h, temperature to 100C to continue the reaction 2h, 3,3,3-trifluoropropene into the 1.3mol . Cooling to 40 C, adding 7mol methanol stirring under reflux, the reaction 9h. Methanol and methyl acetate were distilled off at normal pressure. After cooling, the solid was filtered off, and 2-bromo-3,3,3-trifluoropropanol was obtained by distillation under reduced pressure. The yield was 90.2% and the content was 99.1%.
  • 2
  • [ 311-86-4 ]
  • [ 86-84-0 ]
  • [ 391-72-0 ]
  • 4
  • [ 383-68-6 ]
  • [ 311-86-4 ]
  • [ 64-19-7 ]
YieldReaction ConditionsOperation in experiment
89% With sulfuric acid; water; for 4h;Heating / reflux; EXAMPLE 2 In accordance with example 2, 1 L of water is placed in a 2 L single-necked round-bottomed flask fitted with a condenser. Concentrated H2SO4 (100 ml) is added slowly to the flask to produce a reaction mixture. Acetyl bromohydrin (180 g) is then added and the mixture is heated to reflux. The mixture is refluxed for 3 hrs until the mixture becomes homogeneous and further refluxed for 1 hour and then cooled to room temperature. The reaction mixture is saturated with NaCl and extracted with ether (200 ml*5). Combined ether layers are washed with saturated NaHCO3, dried over anhydrous Na2SO4 and evaporated to yield bromohydrin 131 g. Yield=131 g. (89%) 1H NMR (CDCl3, 300 MHz) delta ppm: 3.90-4.02 (m, 1H), 4.04-4.14 (m, 1H), 4.22-4.34 (m, 1H).
  • 5
  • [ 311-86-4 ]
  • [ 75-56-9 ]
YieldReaction ConditionsOperation in experiment
69% With sodium hydroxide; In water; at 85℃; EXAMPLE 3; Bromohydrin 65 g. Aq. NaOH (20%) 100 g. In accordance with example 3, 65 g. bromohydrin is taken in a 300 ml three-necked round-bottomed flask fitted with a septum, a thermometer jacket, and a distillation set up. The bromohydrin is stirred and heated to 85 C. (oil bath temperature was 95 C.). NaOH (20% solution, 100 g) is introduced through septum by syringe. Product distills as NaOH is introduced. Yield=26 g. (69%) 1H NMR: (CDCl3, 300 MHz) delta ppm: 2.90-2.94(m, 1H), 2.96-3.02(m, 1H), 3.38-3.46(m, 1H).
  • 6
  • [ 383-68-6 ]
  • [ 311-86-4 ]
YieldReaction ConditionsOperation in experiment
90.8% With sulfuric acid; In methanol; for 4h;Reflux; Methanol: 64.1 g,3,3,3-trifluoro-2-bromopropyl acetate: 235 g,Concentrated sulfuric acid: 4.7g,Was added to a 0.5 L reaction flask,Stirring and heating to reflux,Reflux 4.0h,Most of the methanol and by-product methyl acetate were distilled off at atmospheric pressure,And distilled to give 175.2 g of a colorless liquid in a yield of 90.8%.
With sulfuric acid; In methanol; at 70℃; for 4h; Using an excess of trifluoropropene into a mixture of 8000 mg of 20% fuming sulfuric acid and 1600 mg of bromine,Keep the temperature at 12-22 C until the red and brown of the bromine in the flask disappears and stop venting.15 ml of acetic acid was added to the mixed solution, and heating was continued at 95 C for 1 h. The product was subjected to extraction and washing to give 2-bromo-3,3,3-trifluoroacetate. After color-mass spectrometry analysis,The yield was 76.14% and the selectivity was 95%.Add to 1790 mg of 2-bromo-3,3,3-trifluoroacetate35.8 mg of concentrated sulfuric acid and 488 mg of methanol were refluxed in an oil bath at 70 C for 4 h.Excess methanol and ethyl formate were distilled off from the product to give 2-bromo-3,3,3-trifluoro-1-propanol.After chromatographic analysis, the yield was 92.58%, as shown in Figure 3.
  • 7
  • [ 311-86-4 ]
  • [ 359-41-1 ]
YieldReaction ConditionsOperation in experiment
80.3% With calcium hydroxide; In water; at 38 - 40℃; for 1h; Calcium hydroxide: 72.8 gAnd 332 g of water were added to a reaction flask equipped with a rectification apparatus,Heated to 90 C with stirring,163.8 g of <strong>[311-86-4]3,3,3-trifluoro-2-bromopropanol</strong> was added dropwise,Control the distillation head temperature of 38-40 ,After the addition of the reaction for 1.0 h,The yield of trifluoropropylene oxide was 80.3%.
74% With calcium hydroxide; In water; at 90℃; for 1h; 733.2 mg of calcium hydroxide and 3343.3 mg of water were added to the reaction flask with the rectification apparatus.The mixture was heated to 90 C with stirring, and 1345 mg of <strong>[311-86-4]2-bromo-3,3,3-trifluoro-1-propanol</strong> was slowly added dropwise thereto for 1 h to obtain 1,1,1-trifluoro-2,3-epoxypropane. After chromatographic analysis, the yield was 74% and the selectivity was 100%, as shown in Figure 4.
  • 8
  • [ 311-86-4 ]
  • [ 358-23-6 ]
  • [ 1330062-60-6 ]
  • 9
  • [ 311-86-4 ]
  • 1-[1-(3-azetidin-3-yl-5-chloro-2-methoxy-4-methylphenyl)ethyl]-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine dihydrochloride [ No CAS ]
  • 2-(3-{3-[1-(4-amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl}azetidin-1-yl)-3,3,3-trifluoropropan-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With triethylamine; In N,N-dimethyl-formamide; acetonitrile; at 70℃; Example 113 2-(3-{3-[1-(4-Amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl}azetidin-1-yl)-3,3,3-trifluoropropan-1-ol To a mixture of 1-[1-(3-azetidin-3-yl-5-chloro-2-methoxy-4-methylphenyl)ethyl]-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine dihydrochloride (20 mg, 0.04 mmol, chrial intermediate from peak 1 of Example 1, step 7) and triethylamine (19 muL, 0.13 mmol) in acetonitrile (0.6 mL) was added <strong>[311-86-4]2-bromo-3,3,3-trifluoropropan-1-ol</strong> (from Synquest Labs, 9.2 mg, 0.048 mmol). N,N-dimethylformamide (0.3 mL) was added, which created a clear solution that was stirred at 70 C. overnight. The mixture was diluted water and purified using RP-HPLC (XBridge C18 column, eluting with a gradient of acetonitrile/water containing 0.1% ammonium hydroxide, at flow rate of 30 mL/min) to give 6.6 mg (30%) of the desired product. The product was isolated as a mixture of diastereomers. LCMS calculated for C22H27ClF3N6O2 (M+H)+: m/z=499.2. Found: 499.1.
  • 10
  • [ 311-86-4 ]
  • 1-[1-(3-azetidin-3-yl-5-chloro-2-methoxy-4-methylphenyl)ethyl]-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine dihydrochloride [ No CAS ]
  • 2-(3-{3-[1-(4-amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl}azetidin-1-yl)-3,3,3-trifluoropropan-1-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With triethylamine; In N,N-dimethyl-formamide; acetonitrile; at 70℃; To a mixture of 1-[1-(3-azetidin-3-yl-5-chloro-2-methoxy-4-methylphenyl)ethyl]-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine dihydrochloride (20 mg, 0.04 mmol, chiral intermediate from peak 1 of Example 1, step 7) and triethylamine (19 muL, 0.13 mmol) in acetonitrile (0.6 mL) was added <strong>[311-86-4]2-bromo-3,3,3-trifluoropropan-1-ol</strong> (from Synquest Labs, 9.2 mg, 0.048 mmol). N,N-dimethylformamide (0.3 mL) was added, which created a clear solution that was stirred at 70 C. overnight. The mixture was diluted water and purified using RP-HPLC (XBridge C18 column, eluting with a gradient of acetonitrile/water containing 0.1% ammonium hydroxide, at flow rate of 30 mL/min) to give 6.6 mg (30%) of the desired product. The product was isolated as a mixture of diastereomers. LCMS calculated for C22H27ClF3N6O2 (M+H)+: m/z=499.2; Found: 499.1.
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