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[ CAS No. 2043-57-4 ] {[proInfo.proName]}

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Chemical Structure| 2043-57-4
Chemical Structure| 2043-57-4
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Product Details of [ 2043-57-4 ]

CAS No. :2043-57-4 MDL No. :MFCD00039410
Formula : C8H4F13I Boiling Point : No data available
Linear Structure Formula :- InChI Key :NVVZEKTVIXIUKW-UHFFFAOYSA-N
M.W : 474.00 Pubchem ID :74888
Synonyms :

Calculated chemistry of [ 2043-57-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 13.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.42
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.3
Log Po/w (XLOGP3) : 6.16
Log Po/w (WLOGP) : 11.01
Log Po/w (MLOGP) : 5.65
Log Po/w (SILICOS-IT) : 6.53
Consensus Log Po/w : 6.53

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.2
Solubility : 0.000301 mg/ml ; 0.000000634 mol/l
Class : Poorly soluble
Log S (Ali) : -5.94
Solubility : 0.00054 mg/ml ; 0.00000114 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.00184 mg/ml ; 0.00000387 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.46

Safety of [ 2043-57-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P280-P301+P312+P330-P305+P351+P338+P310 UN#:3082
Hazard Statements:H302-H315-H318-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2043-57-4 ]

* 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 [ 2043-57-4 ]

[ 2043-57-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 2043-57-4 ]
  • [ 22916-47-8 ]
  • 3-[2-(2,4-dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octyl)-3<i>H</i>-imidazol-1-ium; iodide [ No CAS ]
  • 2
  • [ 6086-21-1 ]
  • [ 2043-57-4 ]
  • 1-methyl-4-(1H,1H,2H,2H-perfluorooctyl)-1,2,4-triazolium iodide [ No CAS ]
  • 3
  • 1-iodo-1H,1H,2H,2H-perfluorohexadecane [ No CAS ]
  • [ 2043-55-2 ]
  • [ 2043-57-4 ]
  • [ 2043-53-0 ]
  • [ 2043-54-1 ]
  • [ 30046-31-2 ]
  • [ 60699-51-6 ]
  • [ 647-42-7 ]
  • [ 865-86-1 ]
  • [ 2043-47-2 ]
  • [ 39239-77-5 ]
  • [ 678-39-7 ]
YieldReaction ConditionsOperation in experiment
With water;silver nitrate; copper(II) sulfate; at 180℃;Gas phase;Conversion of starting material; The catalyst of Preparation Example 8 (20 g) was placed in a stainless-steel reaction tube having an inner diameter of 10 mm and length of 250 mm, and was heated to 180° C. with a heater. CF3CF2 (CF2CF2)pCH2CH2I (mixture having a molar ratio of constituents of p=1/p=2/p=3/p=4/p=5/p=6=1.0/9.3/2.7/1.1/0.48/0.17) and water were introduced into a vaporizer at a rate of 2.8 g/hr and 12 g/hr, respectively, and were vaporized. Air was introduced into the reaction tube as a carrier gas at a rate of 35 cc/min. The vaporized gases were carried to the catalyst in the above reaction tube by the air to cause a catalytic reaction on the catalyst. Reaction products were recovered with an ice trap and a dry ice/methanol trap provided at the outlet of the reaction tube. The GC analysis of the products revealed that the corresponding alcohols were formed at the degree of conversion of 91percent and selectivity of 91percent.
YieldReaction ConditionsOperation in experiment
Purification / work up; Mixture of 1-iodo-1H,1H,2H,2H-perfluoroalkanes, 250 g (Mixture 2, average MW=591), and isopropanol (5 wt. %) were charged in a 400-mL Inconell shaker tube and heated to 190 C. for 12 hours. Analyses were conducted according to Test Methods 1 and 2. The level of perfluorooctyl iodide had decreased from 320 to 14 mg/kg and the level of perfluorooctanoic acid decreased from 45 to 2 mg/kg. Example 7 Mixture of 1-iodo-1H,1H,2H,2H-perfluoroalkanes, 450 g (Mixture 2, average MW=591), and monomethoxy-polyethyleneglycol (MW=350, 0.75 wt. %) were charged in a 400-mL stainless steel shaker tube and heated to 195 C. for 4 hours. Analyses were conducted according to Test Methods 1 and 2. The level of perfluorooctyl iodide had decreased from 320 to 23 mg/kg and the level of perfluorooctanoic acid decreased from 45 to 12 mg/kg.
  • 5
  • [ 2043-57-4 ]
  • [ 89635-82-5 ]
  • [ 1334419-22-5 ]
YieldReaction ConditionsOperation in experiment
71% General procedure: Perfluoroalkylethyl iodide (1.0 mol equiv.) (3-5 mmol) and NaN3 (1.0-1.5 mol equiv.) were added to dry DMSO (4 mL), a magnetic stirring bead added, and the mixture stirred under argon in a bath at 65 C for 24 h then cooled to r.t. The methoxytriethylenoxy propargyl ether 21 (1.0 mol equiv.) added, followed by sodium ascorbate (0.1 mol equiv.) and CuSO4·5H2O (0.05 mol equiv.), and additional DMSO (2 mL). The mixture was again stirred under argon at elevated temperature for 48 h. The contents were cooled and diluted with water (50 mL). The product was then extracted into Et2O (3 × 20 mL), and the combined extracts washed in turn with brine (2 × 10 mL), H2O (2 × 10 mL) and again brine (10 mL), then dried and evaporated. The residue was chromatographed on silica gel and the product eluted with a gradient of Et2O/light petroleum and distilled or characterized directly as an oil.
  • 6
  • [ 58196-33-1 ]
  • [ 2043-57-4 ]
  • [ 1441382-67-7 ]
  • 7
  • [ 2043-57-4 ]
  • [ 68631-52-7 ]
  • 4-[2-(perfluorohexyl)ethyloxy]pyridine-2,6-dicarboxylic acid dethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% With silver carbonate; In toluene; at 120℃; for 72h;Inert atmosphere; A mixture of <strong>[68631-52-7]4-hydroxypyridine-2,6-dicarboxylic acid diethyl ester</strong> (2; 5.03 g, 21.0 mmol) and Ag2CO3 (6.56 g, 23.8 mmol) in anhydrous toluene (350 mL) was stirred at 120 C under N2 for 2 h. Then, 1-iodo-2-(perfluorohexyl)ethane (7.68 mL, 31.4 mmol) was added dropwise and the reaction mixture was stirred for 3 d at 120 C. Insoluble material was removed by filtration and washed with EtOAc (200 mL). The solvent was removed under reduced pressure and the crude product was purified by column chromatography (silica gel, CH2Cl2-EtOAc15:1; Rf = 0.33) to give 3 as a colorless solid; yield: 11.4 g (93%); mp 70 C. IR (ATR): 2916, 2849 (aliph C-H), 1716 (C=O), 1600, 1584 (arom C=C),1232, 1188 (C-O), 1143, 1118 (C-F), 1039 cm-1 (C-O). 1H NMR (500 MHz, CDCl3): delta = 7.79 (s, 2 H, PyH), 4.48 (q, 3J = 7.1 Hz, 4H, OCH2CH3), 4.45 (t, 3J = 6.5 Hz, 2 H, OCH2CH2), 2.71 (tFt, 3JH,F = 18.0Hz, 3J = 6.5 Hz, 2 H, OCH2CH2CF2), 1.45 (t, 3J = 7.1 Hz, 6 H, OCH2CH3). 13C NMR (125 MHz, CDCl3): delta = 165.9 (s, 4-PyC), 164.5 (s, PyCO2Et),150.5 (s, 2,6-PyC), 117.3 (tF, 2JC,F = 32.4 Hz, CH2CF2CF2)*, 114.1 (d, 3,5-PyC), 62.5 (t, OCH2CH3), 60.9 (t, OCH2CH2CF2), 31.0 [t(tF), 2JC,F = 21.8Hz, CH2CH2CF2], 14.2 (q, OCH2CH3). * Only visible in the HMBC spectrum. 19F NMR (470 MHz, CDCl3): delta = -80.8 (s, 3 F, CF3), -113.2 (s, 2 F,CH2CF2), -121.8 (s, 2 F, CH2CF2CF2), -122.8 (s, 2 F, CF2CF3), -123.5 (s, 2F, CF2CF2CF3), -126.1 (s, 2 F, CH2CF2CF2CF2). MS (EI): m/z = 586 [M + H]+, 585 [M]+?, 584 [M - H]+, 512 [M -CO2CH2CH3]+, 439 [M - C6H10O4]+.HRMS (EI): m/z [M]+? calcd for C19H16F13NO5: 585.0821; found:585.0820.
  • 8
  • [ 2043-57-4 ]
  • [ 78430-91-8 ]
  • 1-(4-ethenylbenzyl)-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium iodide [ No CAS ]
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