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[ CAS No. 3109-63-5 ] {[proInfo.proName]}

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Chemical Structure| 3109-63-5
Chemical Structure| 3109-63-5
Structure of 3109-63-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3109-63-5 ]

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Product Details of [ 3109-63-5 ]

CAS No. :3109-63-5 MDL No. :MFCD00011748
Formula : C16H36F6NP Boiling Point : -
Linear Structure Formula :- InChI Key :BKBKEFQIOUYLBC-UHFFFAOYSA-N
M.W : 387.43 Pubchem ID :165075
Synonyms :

Calculated chemistry of [ 3109-63-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.97
TPSA : 13.59 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 10.91
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : 4.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0501 mg/ml ; 0.000129 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0544 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.35
Solubility : 0.000174 mg/ml ; 0.000000449 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.49

Safety of [ 3109-63-5 ]

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

Application In Synthesis of [ 3109-63-5 ]

* 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 [ 3109-63-5 ]
  • Downstream synthetic route of [ 3109-63-5 ]

[ 3109-63-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 42576-02-3 ]
  • [ 3109-63-5 ]
  • [ 1836-75-5 ]
  • [ 6851-41-8 ]
  • [ 120-83-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 2009, vol. 74, # 11-12, p. 1647 - 1664
  • 2
  • [ 42576-02-3 ]
  • [ 3109-63-5 ]
  • [ 1836-75-5 ]
  • [ 57729-01-8 ]
  • [ 120-83-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 2009, vol. 74, # 11-12, p. 1647 - 1664
  • 3
  • [ 1643-19-2 ]
  • [ 3109-63-5 ]
YieldReaction ConditionsOperation in experiment
88% With potassium hexafluorophosphate In dichloromethane; water at 20℃; for 24 h; K[PF6] (2.055 g, 11.2 mmol) was dissolved in 30 ml of H20. [(n-Bu4)N]Br (3.601 g, 11.2 mmol) was dissolved in 30 ml of CH2C12 and added to the aqueous solution of K[PF6]. After stirring for 24 hours at ambient temperature the phases were separated. The organic phase was washed three times with 10 ml of water dried over anhydrous Na2C03 and filtered. The filtrate was concentrated on a rotary evaporator to obtain a white solid. The obtained solid was dried at 80°C in vacuum for 18 hours. The yield of [(n-Bu4)N][PF6] was 3.822 g (88 percent, 9.87 mmol).DSC (10 K/min): m.p. = 250°C, Tdec = 388°C C/H/N Analysis calc. percent (found): C 49.60 (49.97), H 9.37 (9.00), N 3.61 (3.61) 1H NMR (25°C, CD3CN, 300.13 MHz, delta in ppm): 0.96 (t, 12H, CH3), 1.34 (m, 8H, CH3-CH2), 1.59 (m, 8H, CH2-CH2N), 3.06 (m, 8H, NCH2) 19F NMR (25°C, CD3CN, 300.13 MHz, delta in ppm): -73.0 (d, 6F, PF6, ^P-^F) = 706.7 Hz) 31P NMR (25°C, CD3CN, 300.13 MHz, delta in ppm): -144.6 (sept, IP, PF6, ^P-^F) = 706.7 Hz) IR (ATR, 32 scans, v in cm"1): 2966 (m), 2937 (w), 2879 (w), 1472 (m), 1404 (w), 1386 (w), 1360 (w), 1350 (w), 1319 (w), 1260 (w), 1242 (w), 1165 (w), 1109 (w), 1070 (w), 1035 (w), 931 (w), 880 (m), 829 (s), 738 (m), 555 (s)
Reference: [1] European Journal of Organic Chemistry, 2012, # 19, p. 3566 - 3569
[2] Patent: WO2014/167034, 2014, A2, . Location in patent: Page/Page column 48; 49
[3] Angewandte Chemie - International Edition, 2015, vol. 54, # 15, p. 4474 - 4477[4] Angew. Chem., 2015, vol. 127, # 15, p. 4556 - 4559,4
[5] Chemistry - A European Journal, 2016, vol. 22, # 12, p. 4175 - 4188
[6] Journal of the American Chemical Society, 1980, vol. 102, # 27, p. 7892 - 7900
[7] Journal of Physical Chemistry, 1984, vol. 88, # 11, p. 2368 - 2372
[8] Canadian Journal of Chemistry, 2009, vol. 87, # 6, p. 729 - 737
[9] Thermochimica Acta, 2013, vol. 556, p. 23 - 29
  • 4
  • [ 17084-13-8 ]
  • [ 1112-67-0 ]
  • [ 3109-63-5 ]
Reference: [1] Patent: US2011/21846, 2011, A1, . Location in patent: Page/Page column 3
  • 5
  • [ 2052-49-5 ]
  • [ 3109-63-5 ]
Reference: [1] Electrochimica Acta, 2010, vol. 55, # 23, p. 7036 - 7043
[2] Electrochimica Acta, 2013, vol. 112, p. 287 - 294
  • 6
  • [ 1643-19-2 ]
  • [ 3109-63-5 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 13, p. 4272 - 4276
  • 7
  • [ 1643-19-2 ]
  • [ 3109-63-5 ]
Reference: [1] Inorganic Chemistry, 2013, vol. 52, # 3, p. 1621 - 1630
  • 8
  • [ 2052-49-5 ]
  • [ 3109-63-5 ]
Reference: [1] Journal of Physical Chemistry B, 2013, vol. 117, # 32, p. 9371 - 9379
  • 9
  • [ 1112-67-0 ]
  • [ 3109-63-5 ]
Reference: [1] Russian Journal of Applied Chemistry, 2013, vol. 86, # 6, p. 824 - 830[2] Zh. Prikl. Khim. (S.-Peterburg, Russ. Fed.), 2013, vol. 86, # 6, p. 881 - 887,7
  • 10
  • [ 67-56-1 ]
  • [ 3109-63-5 ]
Reference: [1] Acta Chemica Scandinavica, 1997, vol. 51, # 3, p. 270 - 273
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