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[ CAS No. 14533-84-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 14533-84-7
Chemical Structure| 14533-84-7
Structure of 14533-84-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14533-84-7 ]

CAS No. :14533-84-7 MDL No. :MFCD00134438
Formula : C8F8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VCQURUZYYSOUHP-UHFFFAOYSA-N
M.W : 280.07 Pubchem ID :4327891
Synonyms :

Calculated chemistry of [ 14533-84-7 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.92
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 6.21
Log Po/w (MLOGP) : 4.47
Log Po/w (SILICOS-IT) : 4.57
Consensus Log Po/w : 4.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0562 mg/ml ; 0.000201 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0851 mg/ml ; 0.000304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.012 mg/ml ; 0.000043 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.91

Safety of [ 14533-84-7 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:3272
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14533-84-7 ]

* 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 [ 14533-84-7 ]
  • Downstream synthetic route of [ 14533-84-7 ]

[ 14533-84-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 771-61-9 ]
  • [ 407-25-0 ]
  • [ 14533-84-7 ]
YieldReaction ConditionsOperation in experiment
99% at 40℃; for 18 h; A mixture of pentafluorophenol (50.0 g, 271 mmol) and trifluoroacetic anhydride (85.0 g, 404 mmol) was stirred at 4O0C for 18 h. The resulting mixture was fractionally distilled to afford pentafluorophenol trifluoroacetate as a colourless liquid (75.2 g, 99percent); bp 122-125°C.A solution of oleic acid (30.0 g, 106 mmol) in anhydrous DMF (100 mL) was added to a solution of pentfluorophenol trifluoroacetate (32.7 g, 116 mmol) in anhydrous DMF (100 mL), followed slowly by pyridine (9.16 g, 116 mmol). The resulting mixture was stirred at room temperature for 18 h, then diluted with ethyl acetate (200 mL) and washed successively with 0.1 N hydrochloric acid (1 x 100 mL), saturated aq. sodium bicarbonate solution (1 x 100 mL), and brine (1 x 50 mL). The organic solution was dried (MgSO4) and concentrated in vacuo to leave oleic acid pentafluoroacetate as a colourless viscous liquid (45.0 g, 95percent)
Reference: [1] Patent: WO2006/136460, 2006, A2, . Location in patent: Page/Page column 32
[2] Tetrahedron Letters, 1990, vol. 31, # 41, p. 5851 - 5852
  • 2
  • [ 354-32-5 ]
  • [ 771-61-9 ]
  • [ 14533-84-7 ]
Reference: [1] Canadian Journal of Chemistry, 1966, vol. 44, p. 2346 - 2348
  • 3
  • [ 14533-84-7 ]
  • [ 58-85-5 ]
  • [ 120550-35-8 ]
YieldReaction ConditionsOperation in experiment
81%
Stage #1: With pyridine In N,N-dimethyl-formamide for 0.0833333 h;
Biotin (5 g; 23.1 mmol; 1.0 eq) is suspended in anhydrous DMF (50 ml) and pyridine (2.07 ml; 25.4 mmol; 1.1 eq). After stirring for 5 minutes, pentafluorophenyl trifluoroacetate (PFP-TFA: 4.621 ml, i.e. 7.50 g; 25.4 mmol; 1.1 eq) is added. After stirring for one night, the reaction is finished, and the solvents are evaporated on the rotary evaporator. The evaporation residue is taken up in 100 ml of ethyl ether to suspend it, then filtered off on a fritted filter, and the cake is rinsed with a minimum of ether. Note: in the TLC a small trace of biotin is observed, but that will have no impact on what follows. m=7.106 g. Yield: 81percent. TLC eluent: DCM/MeOH: 90/10.
Reference: [1] Organic Letters, 2013, vol. 15, # 6, p. 1406 - 1409
[2] Patent: US9266902, 2016, B2, . Location in patent: Page/Page column 21
[3] Chemistry of Natural Compounds, 1989, vol. 25, p. 350 - 353[4] Khimiya Prirodnykh Soedinenii, 1989, # 3, p. 404 - 408
[5] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 3, p. 625 - 637
[6] Journal of the American Chemical Society, 2009, vol. 131, # 34, p. 12091 - 12093
  • 4
  • [ 14533-84-7 ]
  • [ 103213-32-7 ]
  • [ 115520-21-3 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 41, p. 5851 - 5852
  • 5
  • [ 14533-84-7 ]
  • [ 35737-15-6 ]
  • [ 86069-87-6 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 41, p. 5851 - 5852
  • 6
  • [ 14533-84-7 ]
  • [ 35661-40-6 ]
  • [ 86060-92-6 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 41, p. 5851 - 5852
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