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[ CAS No. 2923-16-2 ] {[proInfo.proName]}

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Chemical Structure| 2923-16-2
Chemical Structure| 2923-16-2
Structure of 2923-16-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2923-16-2 ]

CAS No. :2923-16-2 MDL No. :MFCD00013215
Formula : C2F3KO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CUNPJFGIODEJLQ-UHFFFAOYSA-M
M.W : 152.11 Pubchem ID :23662811
Synonyms :

Calculated chemistry of [ 2923-16-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 11.75
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.36
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : -0.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.29
Solubility : 7.79 mg/ml ; 0.0512 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 6.98 mg/ml ; 0.0459 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.08
Solubility : 126.0 mg/ml ; 0.826 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2923-16-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2923-16-2 ]

* 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 [ 2923-16-2 ]
  • Downstream synthetic route of [ 2923-16-2 ]

[ 2923-16-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 14428-55-8 ]
  • [ 2923-16-2 ]
  • [ 56773-33-2 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 48, p. 17220 - 17223
  • 2
  • [ 75-89-8 ]
  • [ 2923-16-2 ]
YieldReaction ConditionsOperation in experiment
86%
Stage #1: With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide In acetonitrile at 20℃; for 48 h;
Stage #2: With sulfuric acid In water
Stage #3: at 20℃; for 1 h;
Example 14: Potassium salt of trifluoroacetic acid (CF3-COOK (5)); 20 ml water, 73 ml MeCN, 1.33 g KBr, TEMPO (0.46 g), and 10 g of trifluoroethanol are placed in a 500 ml glass flask equipped with a dropping funnel and stirrer. 175ml of 15percent> wt. aq. NaOCl buffered to pH 8-9 were added via the dropping funnel in 3 portions over two days while stirring at room temperature. Concentrated sulphuric acid and water were added to make the reaction mixture acidic (pH 1 to 2). The reaction mixture was extracted three times with diethyl ether. The combined ether phases were dried over magnesium sulphate and then distilled at atmospheric pressure. Methanol (60 ml) and potassium methoxide (7 g) were added to the distillate and the mixture was stirred for one hour at room temperature, filtered and evaporated to give a colorless solid (13.13 g) Yield: 86percent. 19F NMR (D20): -76.82 (s, 3F).
86% With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium bromide In water; acetonitrile at 20℃; aq. buffer General rocedure: 5.5 ml of aq. solutions of KBr (0.55 mol/dm3), 20 ml MeCN, TEMPO (0.12 g, 0.00077 mol), and 2,2,3-trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-trifluoromethoxy-propoxy)-propan-1-ol (2a) (10 g, 0.0275 mol) were placed in the flask. 14percent aq. NaOCl (48 ml) buffered by NaHCO3 (5.2 g) were added via the dropping funnel in 3 portions during two days of stirring in a room temperature (slight exothermic effect). The progress of reaction was monitored by 19F NMR spectroscopy. Then concentrated sulfuric acid followed by water was added. After extraction with diethyl ether, the organic phases were dried over magnesium sulfate. The solvent was evaporated to give a colorless liquid, which was distilled.
Reference: [1] Patent: WO2011/50131, 2011, A2, . Location in patent: Page/Page column 40
[2] Journal of Fluorine Chemistry, 2012, vol. 141, p. 35 - 40
  • 3
  • [ 124-38-9 ]
  • [ 2923-16-2 ]
  • [ 877-07-6 ]
YieldReaction ConditionsOperation in experiment
95% at 20℃; for 12 h; K(B3N3Me6)CF3 (2 mmol, 0.2 M stock in DMSO) was placed in a Fisher-Porter tube with a small stirbar. The vessel was charged with 60 psi carbon dioxide, and stirred. A pressure drop to 6 psi was observed along with the precipitation of copious white solid. The reaction was stirred at room temperature for 12 hours. After this time, the reaction mixture was extracted with pentane ( x 10 mL). The combined pentane extracts were dried over anhydrous calcium chloride to remove trace DMSO, then filtered and evaporated under high vacuum to afford hexamethylborazine in 95percent yield(314 mg, 1.91 mmol). 1H-NMR (CDC13): 2.86 (a, 9H, s), 0.47 (13, 9H, s). 13C-NMR: 34.52, 0.03 (broad). 11B.NMR: 36.52 (s). HRMS (ES+): 165.1781 (M+: 165.1780). Recovered Hexamethylborazine:The DMSO phase was evaporated overnight at 25 °C in a sublimation apparatus with a coldfinger cooled to 2 °C under dynamic vacuum (0.1 mTorr). The residual solid was then extracted into water, and this was then carefully dried in a scintillation vial to give potassium trifluoroacetate as an off-white solid in 93percent yield (285 mg, 1.86 mmol). 13C{19F}NMR (D20): 162.90, 116.32. 19FNMR (D20): -75.40 (s).
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 29, p. 9811 - 9814
[2] Patent: WO2017/223406, 2017, A1, . Location in patent: Paragraph 00155; 00156
  • 4
  • [ 76-05-1 ]
  • [ 2923-16-2 ]
Reference: [1] Journal of Fluorine Chemistry, 2018, vol. 206, p. 54 - 60
  • 5
  • [ 164858-24-6 ]
  • [ 2923-16-2 ]
Reference: [1] Journal of Fluorine Chemistry, 1995, vol. 71, # 2, p. 165 - 166
  • 6
  • [ 353-85-5 ]
  • [ 2923-16-2 ]
Reference: [1] Trans. Electrochem. Soc, 1949, vol. 95, p. 47 - 52
[2] , Gmelin Handbook: F: PerFHalOrg.9, 7, page 50 - 101,
  • 7
  • [ 99-58-1 ]
  • [ 2923-16-2 ]
  • [ 213598-09-5 ]
Reference: [1] Patent: US6410555, 2002, B1,
[2] Patent: US6492378, 2002, B1,
[3] Patent: US6277861, 2001, B1,
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