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[ CAS No. 1786-36-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1786-36-3
Chemical Structure| 1786-36-3
Chemical Structure| 1786-36-3
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Product Details of [ 1786-36-3 ]

CAS No. :1786-36-3 MDL No. :MFCD13689011
Formula : C8H8BrF Boiling Point : -
Linear Structure Formula :- InChI Key :UIXWOQZATLBVFH-UHFFFAOYSA-N
M.W : 203.05 Pubchem ID :13147005
Synonyms :

Calculated chemistry of [ 1786-36-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.14
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 3.56
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.124 mg/ml ; 0.000613 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.615 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0209 mg/ml ; 0.000103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 1786-36-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1786-36-3 ]

* 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 [ 1786-36-3 ]
  • Downstream synthetic route of [ 1786-36-3 ]

[ 1786-36-3 ] Synthesis Path-Upstream   1~9

  • 1
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  • [ 1786-36-3 ]
YieldReaction ConditionsOperation in experiment
89% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; N-Bromosuccinimide; hydrogen fluoride In dichloromethane at 20℃; for 24 h; The reaction was performed in a plastic vial. A mixture of NBS (53.4 mg, 0.3 mmol) and alkene (0.20 mmol) in CH2Cl2 (1 mL) was treated with DMPU/HF (41.2 μL, 1.4 mmol) and stirred for 24 h at room temperature. Next, water (2 mL) was added and the resultant mixture was extracted with CH2Cl2 (3 × 2 mL). The organic layer was dried over Na2SO4 and concentrated under reduced pressure. SiO2 flash chromatography (9:1 hexanes/EtOAc) afforded the bromofluoride compounds as mixtures of regioisomers in some cases. (2-bromo-1-fluoroethyl)benzene (2a). 1H NMR (400 MHz, CDCl3) δ 7.50 (m, 5H), 5.60 (dd, J =47.1, 7.8, 4.1 Hz, 1H), 3.66 (ddd, J = 15.3, 11.3, 7.8 Hz,1H), 3.58 (ddd, J = 26.0, 11.3, 4.2 Hz, 1H), 19F NMR (376 MHz, CDCl3) δ −175.0 (m), Colorless oil.
85% With N-Bromosuccinimide; triethylamine tris(hydrogen fluoride) In dichloromethane at 0 - 20℃; for 16 h; Triethylamine trihydrofluoride (36.3 mL, 216.01 mmol) and N-bromosuccinimide (30.75 g, 172.8 mmol) was added to a solution of styrene (15 g, 144.0 mmol) in DCM (150 mL) at 0 °C and stirred at RT for 16 h. After completion, the reaction mixture was neutralized with aq NH4OH solution (150 mL) and extracted with DCM (2 x 200 mL). The combined extracts were washed with 0.1 N HCI solution (100 mL), 5 percent NaHCO., solution (100 mL), brine (100 mL) and dried over anhydrous a2S04, filtered and concentrated to afford (2-bromo-1- fluoroethyl) benzene (25 g, 85 percent) as a brown liquid.
77 %Spectr. With 1-diethylamino-1,3,3,3-tetrafluoropropene; N,N,N,N,N,N-hexamethylphosphoric triamide; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; water In dichloromethane at -30 - 20℃; According to the general procedure, in the reaction of fluorinating agent PFPDEA (0.926 g, 5.0 mmol), H2O (0.009 g, 9.0 μL, 5.0 mmol), DBH (0.715 g, 2.5 mmol), HMPA (0.358 g, 0.35 mL, 2.0 mmol) and styrene (0.104 g, 0.115 mL, 1.0 mmol) in dry CH2Cl2 3a was obtained.
The NMR data were in a good agreement with those already reported [7–9].
77 %Spectr. With 1-diethylamino-1,3,3,3-tetrafluoropropene; N,N,N,N,N,N-hexamethylphosphoric triamide; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; water In dichloromethane at -30 - 20℃; General procedure: In an ordinary glassware round-bottom flask to a solution of PFP-DA (5 equiv.) in dry CH2Cl2 (1.5 mL) at room temperature,water (5 equiv.) was added. Forthwith the hydrolysis occurred, the resulting mixture was placed in cooling bath (acetonitrile/dry ice). To the cooled reaction mixture ( 30 8C) NXS or DBH (2.5 equiv.) and HMPA (2.0 equiv.) were added, and the whole was stirred at the temperature for next 30 min. A solution of alkene (1 equiv.) in CH2Cl2 (1.5 mL) was added dropwise, cooling bath was removed and the reaction mixture was allowed to stand at room temperature for 24 h. When the reaction was complete the appropriate amount of NMR internal standard, m-fluorotoluene (1 equiv.), was added and a sample analyzed by NMR.

Reference: [1] Synthesis, 2000, # 10, p. 1479 - 1490
[2] Tetrahedron, 1990, vol. 46, # 12, p. 4255 - 4260
[3] Journal of Fluorine Chemistry, 2017, vol. 203, p. 136 - 139
[4] Journal of Organic Chemistry, 2009, vol. 74, # 21, p. 8377 - 8380
[5] Tetrahedron Letters, 1991, vol. 32, # 9, p. 1215 - 1218
[6] Bulletin of the Chemical Society of Japan, 1995, vol. 68, # 7, p. 1799 - 1806
[7] Advanced Synthesis and Catalysis, 2000, vol. 342, # 1, p. 52 - 57
[8] Patent: WO2013/57322, 2013, A1, . Location in patent: Page/Page column 149
[9] Organic Syntheses, 1999, vol. 76, p. 159 - 159
[10] Journal of Fluorine Chemistry, 2004, vol. 125, # 3, p. 455 - 458
[11] Journal of Fluorine Chemistry, 2005, vol. 126, # 1, p. 121 - 123
[12] Journal of Fluorine Chemistry, 2006, vol. 127, # 1, p. 29 - 35
[13] Tetrahedron, 2004, vol. 60, # 35, p. 7731 - 7742
[14] Synthesis, 2010, # 14, p. 2379 - 2382
[15] Synthesis, 1993, # 7, p. 693 - 699
[16] Chemical Communications, 2018, vol. 54, # 60, p. 8415 - 8418
[17] Chemistry Letters, 1988, p. 1877 - 1878
[18] Synthesis, 1995, # 5, p. 515 - 517
[19] Synthesis, 1995, # 5, p. 515 - 517
[20] Bulletin of the Chemical Society of Japan, 1991, vol. 64, # 8, p. 2596 - 2598
[21] Canadian Journal of Chemistry, 1965, vol. 43, p. 1689 - 1699
[22] Synthesis, 1978, p. 217 - 219
[23] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1976, p. 971 - 975
[24] Journal of Fluorine Chemistry, 1984, vol. 24, p. 291 - 302
[25] Journal of Fluorine Chemistry, 1988, vol. 38, p. 163 - 174
[26] Journal of Chemical Research, Miniprint, 1992, # 1, p. 360 - 373
[27] Journal of Fluorine Chemistry, 1989, vol. 45, p. 377 - 388
[28] Journal of Organic Chemistry, 1999, vol. 64, # 4, p. 1094 - 1098
[29] Journal of Fluorine Chemistry, 2012, vol. 143, p. 287 - 291,5
[30] Journal of Fluorine Chemistry, 2012, vol. 143, p. 287 - 291
[31] Journal of Fluorine Chemistry, 2012, vol. 143, p. 287 - 291
  • 2
  • [ 292638-84-7 ]
  • [ 1786-36-3 ]
  • [ 55153-06-5 ]
  • [ 102921-26-6 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 18, p. 4294 - 4298
  • 3
  • [ 292638-84-7 ]
  • [ 13685-00-2 ]
  • [ 1786-36-3 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 19, p. 3195 - 3199
  • 4
  • [ 292638-84-7 ]
  • [ 1786-36-3 ]
  • [ 102921-26-6 ]
Reference: [1] Gazzetta Chimica Italiana, 1991, vol. 121, # 12, p. 537 - 541
[2] Gazzetta Chimica Italiana, 1991, vol. 121, # 12, p. 537 - 541
  • 5
  • [ 292638-84-7 ]
  • [ 28078-73-1 ]
  • [ 13685-00-2 ]
  • [ 1786-36-3 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 19, p. 3195 - 3199
  • 6
  • [ 292638-84-7 ]
  • [ 1786-36-3 ]
  • [ 90944-53-9 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 15, p. 1811 - 1814
  • 7
  • [ 292638-84-7 ]
  • [ 10218-90-3 ]
  • [ 1786-36-3 ]
  • [ 90944-53-9 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 15, p. 1811 - 1814
  • 8
  • [ 100-52-7 ]
  • [ 1786-36-3 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 60, p. 8415 - 8418
  • 9
  • [ 2932-58-3 ]
  • [ 1786-36-3 ]
Reference: [1] Chimica Therapeutica, 1971, vol. 6, p. 262 - 267
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