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[ CAS No. 76-37-9 ] {[proInfo.proName]}

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Chemical Structure| 76-37-9
Chemical Structure| 76-37-9
Structure of 76-37-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76-37-9 ]

CAS No. :76-37-9 MDL No. :MFCD00004676
Formula : C3H4F4O Boiling Point : -
Linear Structure Formula :HCF2CF2CH2OH InChI Key :NBUKAOOFKZFCGD-UHFFFAOYSA-N
M.W : 132.06 Pubchem ID :6441
Synonyms :

Calculated chemistry of [ 76-37-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 17.94
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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 8.32 mg/ml ; 0.063 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 10.8 mg/ml ; 0.082 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.89
Solubility : 17.1 mg/ml ; 0.129 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 76-37-9 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P261-P305+P351+P338-P311 UN#:1986
Hazard Statements:H225-H319-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 76-37-9 ]

* 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 [ 76-37-9 ]

[ 76-37-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 78385-26-9 ]
  • [ 76-37-9 ]
  • [ 879546-71-1 ]
YieldReaction ConditionsOperation in experiment
With tetrabutylammomium bromide; potassium hydroxide; In water; at 60 - 75℃; for 73h; 3-Methyl-3-(2,2,3,3,-tetrafluoropropoxymethyl)oxetane and 3-methyl-3-(2,2,3,3,4,4,5,5-octafluoropentyloxymethyl)-oxetane are designated 4F and 8F monomers (Fig.1). Their preparation was carried out by nucleophilic substitution using phase transfer catalysis (TBAB) [37-39]. Scheme S1 illustrates the reaction of BrOx with fluorinated alcohols. As a specific example for 4F monomer, BrOx (41.25g, 250mmol), 4F alcohol (46.2g, 350mmol) and TBAB (5g, 0.0125mmol) were heated to 60C in 20mL water. Aqueous KOH (15.8g, 87%) in water (20mL) was added drop wise over 1h. The solution was heated to 75C with stirring for 72h. 4F monomer was extracted with dichloromethane, the solution dried with MgSO4, and the product freed of solvent with a rotovap. GC-MS showed the presence of a small amount of BrOx. Short path distillation gave >99% 4F monomer (b.p. 85C/3.3mmHg). 1H NMR (300MHz, CDCl3, delta: ppm): 6.09-6.06, 5.91-5.88, 5.74-5.70 (-CF2H, 1H, t), 4.48-4.34 (oxetane ring, -CH2-, 4H, d), 3.92-3.91, 3.87-3.87, 3.83-3.82 (-CH2CF2-, 2H, t), 3.63 (-CH2O-, 2H, s), 1.30 (-CH3, 3H, s).
  • 2
  • [ 327056-62-2 ]
  • [ 76-37-9 ]
  • 5-(2,2,3,3-tetrafluoropropoxy)picolinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
47 g With caesium carbonate; In 1-methyl-pyrrolidin-2-one; at 20 - 60℃; for 6.5h;Cooling with ice; To a mixture of <strong>[327056-62-2]2-cyano-5-fluoropyridine</strong> 30 g, 2,2,3,3-tetrafluoro-1-propanol 54 g, and NMP 90 mE was added cesium carbonate 130 g under ice-cooling, and the mixtures were then raised to room temperature, and stirred at room temperature for 1.5 hours. The resulting mixtures were warmed to 60 C. and stirred at 60 C. for additional 5 hours, and to the reaction mixtures was added water, and the mixtures were extracted with MTBE. The resulting organic layers were dried over sodium sulfate, and concentrated under reduced pressure. The resulting residues were recrystallized from isopropanol/hexane solvents to give an intermediate compound 11 represented by the followingformula 47 g. 1H-NMR (CDC13) ?: 8.45 (1H, d), 7.71 (1H, dd),7.33 (1H, dd), 6.04 (1H, tt), 4.49 (2H, t).
47 g With caesium carbonate; In 1-methyl-pyrrolidin-2-one; at 20 - 60℃; for 6.5h; 130 g of cesium carbonate was added under ice-cooling to a mixture of 30 g of <strong>[327056-62-2]2-cyano-5-fluoropyridine</strong>, 54 g of 2,2,3,3-tetrafluoro-1-propanol and 90 mL of NMP,And the mixture was stirred at room temperature for 1.5 hours.The resulting mixture was heated to 60 C. and stirred at 60 C. for a further 5 hours. Water was added to the reaction mixture, and the mixture was extracted with MTBE.The obtained organic layer was dried over sodium sulfate and concentrated under reduced pressure.The obtained residue was recrystallized from isopropanol / hexane solvent to obtain 47 g of intermediate 11 represented by the following formula.
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