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[ CAS No. 696-41-3 ] {[proInfo.proName]}

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Chemical Structure| 696-41-3
Chemical Structure| 696-41-3
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Product Details of [ 696-41-3 ]

CAS No. :696-41-3 MDL No. :MFCD00039573
Formula : C7H5IO Boiling Point : -
Linear Structure Formula :- InChI Key :RZODAQZAFOBFLS-UHFFFAOYSA-N
M.W : 232.02 Pubchem ID :252610
Synonyms :

Calculated chemistry of [ 696-41-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.55
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.177 mg/ml ; 0.000764 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.35 mg/ml ; 0.00583 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.115 mg/ml ; 0.000498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 696-41-3 ]

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 [ 696-41-3 ]

* 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 [ 696-41-3 ]
  • Downstream synthetic route of [ 696-41-3 ]

[ 696-41-3 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 696-41-3 ]
  • [ 57455-06-8 ]
  • [ 618-51-9 ]
Reference: [1] Trans. roy. Soc. Canada, 1934, vol. <3> 28 III, p. 97,98
[2] Trans. roy. Soc. Canada, 1934, vol. <3> 28 III, p. 97,98
  • 2
  • [ 100-52-7 ]
  • [ 696-41-3 ]
YieldReaction ConditionsOperation in experiment
69% With potassium hydrogensulfate; isoquinolinium dichromate; potassium iodide In water at 20℃; Sonication General procedure: The general method for ultrasonically assisted brominationreaction is almost similar to conventional reaction as mentionedabove. A centimolar (0.01 mol) organic substrate (phenols,anilines, or acetanilides), 0.001 mol potassium halide(KBr), about 50 mg of dilute KHSO4, and hypervalent Cr(VI) reagent (IQCC or IQDC) were suspended in about30 mL solvent (DCE or ACN) in a previously cleaned roundbottom(R.B) flask placed in a sonicator. The reaction mixtureis sonicated at room temperature about 30–40 min. Progressof the reaction was monitored by TLC technique. Workupprocedure after completion of the reaction mixture is similarto the one described previously.
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 24, p. 8622 - 8624
[2] Journal of Organic Chemistry, 1990, vol. 55, # 11, p. 3552 - 3555
[3] Organic Preparations and Procedures International, 2002, vol. 34, # 6, p. 647 - 651
[4] Journal of Organic Chemistry, 1993, vol. 58, # 8, p. 2058 - 2060
[5] Russian Journal of Organic Chemistry, 2007, vol. 43, # 9, p. 1278 - 1281
[6] Synthesis, 2008, # 3, p. 401 - 404
[7] Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, 2016, vol. 46, # 6, p. 832 - 837
[8] European Journal of Organic Chemistry, 2017, vol. 2017, # 22, p. 3234 - 3239
[9] Synthesis, 1999, # 5, p. 748 - 750
[10] Tetrahedron Letters, 2000, vol. 41, # 47, p. 9101 - 9104
[11] Synthesis, 2006, # 7, p. 1195 - 1199
[12] Russian Journal of Organic Chemistry, 2007, vol. 43, # 9, p. 1291 - 1296
[13] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1980, vol. 34, # 1, p. 47 - 52
[14] Tetrahedron, 2004, vol. 60, # 41, p. 9113 - 9119
[15] Journal of Medicinal Chemistry, 1981, vol. 24, # 5, p. 535 - 544
[16] Zhurnal Obshchei Khimii, 1953, vol. 23, p. 1022; engl. Ausg. S. 1071
[17] Journal of the Chemical Society, 1952, p. 150,152
[18] Chemical Communications (London), 1966, p. 650
[19] Russian Journal of Organic Chemistry, 2008, vol. 44, # 6, p. 935 - 936
  • 3
  • [ 884507-44-2 ]
  • [ 696-41-3 ]
YieldReaction ConditionsOperation in experiment
88% With Selectfluor In acetonitrile at 20℃; for 0.333333 h; General procedure: To a suspension of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane ditetrafluoroborate (1, 0.975 mmol) in MeCN(3 mL) the amine (2, 0.75 mmol) dissolved in MeCN (3 mL) was added dropwise at r.t. The reaction was stirred at r.t. for another20 min. The solvent was evaporated, and the obtained residuewas purified via flash column chromatography using silica gel as stationary phase.
Reference: [1] Synlett, 2016, vol. 27, # 12, p. 1870 - 1872
[2] Synlett, 2012, vol. 23, # 10, p. 1497 - 1500
  • 4
  • [ 1395346-54-9 ]
  • [ 696-41-3 ]
YieldReaction ConditionsOperation in experiment
92% With Selectfluor In acetonitrile at 20℃; for 0.333333 h; General procedure: To a suspension of 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane ditetrafluoroborate (1, 0.975 mmol) in MeCN(3 mL) the amine (2, 0.75 mmol) dissolved in MeCN (3 mL) was added dropwise at r.t. The reaction was stirred at r.t. for another20 min. The solvent was evaporated, and the obtained residuewas purified via flash column chromatography using silica gel as stationary phase.
Reference: [1] Synlett, 2016, vol. 27, # 12, p. 1870 - 1872
[2] Synlett, 2012, vol. 23, # 10, p. 1497 - 1500
  • 5
  • [ 57455-06-8 ]
  • [ 696-41-3 ]
YieldReaction ConditionsOperation in experiment
95% With pyridinium chlorochromate In dichloromethane at 20℃; for 2 h; 3-Iodobenzaldehyde (12) A suspension of pyridinium chlorochromate (2.45 g, 11.4 mmol) and dry celite (-2. 00 g) in dry dichloromethane (20 ml) was stirred at room temperature for 15 min. 3-Iodobenzyl alcohol (11) (1.02 g, 4.35 mmol) in dry dichloromethane (5 ml) was added. The suspension was shielded from light and stirred at room temperature for 2 h after which it was diluted with ether, and filtered through celite. The cloudy brown filtrate was concentrated to a red- brown gummy paste which was re-dissolved in dichloromethane and passed through a short silica column, eluting with dichloromethane. This gave a clear, colourless solution which was concentrated to give 3-iodobenzaldehyde (12) as a white solid (0.953 g, 95percent). 1H nmr (400 Mz, CDC13) : 67. 29 (t, J 7. 8 Hz, 1H) H5; 7.85 (brd, J 7. 8 Hz, 1H) H6; 7.96 (brd, J7. 8 Hz, 1H) H4; 8.21 (brs, 1H) H2; 9.93 (s, 1H) CHO.
80% With tetrapropylammonium perruthennate; 4-methylmorpholine N-oxide In dichloromethane; acetonitrile at 20℃; for 3 h; 4 A molecular sieves A solution of 3-iodobenzyl alcohol (Aldrich, 4.72g, 20 mmol) in dichloromethane (50mL) and acetonitrile (5mL) was treated sequentially with 4 A molecular sieves powder (5g), tetra-n-propyl ammoniumperruthenate (0. 1 g) and N-methyl morpholine-N-oxide (2.34g, 40mmol). After stirring at ambient temperature for 3h, the reaction mixture was diluted with hexane and subjected to flash column chromatography over silica gel (230-400mesh) using 6-10percent ethyl acetate in hexane as the eluent to afford the title compound (3.7g, 80percent). It was used as such for the next step.
80% With tetrapropylammonium perruthennate; 4-methylmorpholine N-oxide In dichloromethane; acetonitrile at 20℃; for 3 h; Molecular sieve 3-Iodo-benzaldehyde; A solution of 3-iodobenzyl alcohol (Aldrich, 4.72g, 20 mmol) in dichloromethane (50mL) and acetonitrile (5mL) was treated sequentially with 4 A molecular sieves powder (5g), tetra-n-propyl ammoniumperruthenate (0. lg) and N- methyl morpholine-N-oxide (2.34g, 40mmol). After stirring at ambient temperature for 3h, the reaction mixture was diluted with hexane and subjected to flash column chromatography over silica gel (230-400mesh) using 6-10percent ethyl acetate in hexane as the eluent to afford the title compound (3.7g, 80percent). It was used as such for the next step
90 %Chromat. With dihydrogen peroxide In water; acetonitrile for 4 h; Reflux General procedure: In a 25 mL round-bottomed flask equipped with a reflux condenser, a mixture of 1 g PWM/SiO2(M = Cr, Mn, Fe, Co, Ni, and Cu)catalyst containing 0.03 mmol POM, 3 mL acetonitrile and 1 mmol of alcohol was added. Then 1 mL of H2O2 30percent was added and the mixture was refluxed for 2 h with stirring. The progress of the reaction was monitored by GC equipped with a flame ionization detector and a silica pack column. At the end of reaction, the catalyst was filtered out and 10 mL NaHCO3 10percent was added. The organic phase extracted with chloroform and dried. Flash chromatography on a short column of silica gel with ethyl acetate:n-hexane as eluent gave pure products.

Reference: [1] Advanced Synthesis and Catalysis, 2004, vol. 346, # 7, p. 767 - 776
[2] Patent: WO2005/82894, 2005, A1, . Location in patent: Page/Page column 41-42
[3] Bulletin of the Chemical Society of Ethiopia, 2013, vol. 27, # 1, p. 131 - 136
[4] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 20, p. 3047 - 3052
[5] Tetrahedron Asymmetry, 2001, vol. 12, # 4, p. 585 - 596
[6] European Journal of Organic Chemistry, 2008, # 19, p. 3328 - 3334
[7] Synthetic Communications, 1988, vol. 18, # 1, p. 69 - 76
[8] Patent: WO2005/58301, 2005, A1, . Location in patent: Page/Page column 78
[9] Patent: WO2005/58798, 2005, A2, . Location in patent: Page/Page column 49
[10] Journal of the American Chemical Society, 2018, vol. 140, # 28, p. 8652 - 8656
[11] Chemistry - A European Journal, 2002, vol. 8, # 9, p. 2005 - 2010
[12] Advanced Synthesis and Catalysis, 2003, vol. 345, # 12, p. 1341 - 1352
[13] Tetrahedron, 1994, vol. 50, # 28, p. 8301 - 8316
[14] International Journal of Chemical Kinetics, 1997, vol. 29, # 1, p. 9 - 16
[15] Journal of Chemical Research, Miniprint, 1998, # 9, p. 2251 - 2272
[16] Journal of the American Chemical Society, 1999, vol. 121, # 39, p. 9073 - 9087
[17] Journal of Chemical Research, 2004, # 9, p. 581 - 584
[18] Journal of the Chemical Society. Perkin Transactions 2, 2002, # 6, p. 1151 - 1157
[19] Advanced Synthesis and Catalysis, 2003, vol. 345, # 4, p. 497 - 505
[20] Patent: US2006/111394, 2006, A1, . Location in patent: Page/Page column 14-15
[21] Tetrahedron, 2009, vol. 65, # 34, p. 6805 - 6809
[22] E-Journal of Chemistry, 2011, vol. 8, # 1, p. 264 - 268
[23] Journal of Molecular Catalysis A: Chemical, 2014, vol. 392, p. 8 - 15
[24] Journal of the Iranian Chemical Society, 2016, vol. 13, # 8, p. 1463 - 1470
[25] Angewandte Chemie - International Edition, 2018, vol. 57, # 33, p. 10535 - 10539[26] Angew. Chem., 2018, vol. 130, # 33, p. 10695 - 10699,5
  • 6
  • [ 625-95-6 ]
  • [ 696-41-3 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 10, p. 2245 - 2258
[2] Journal of the American Chemical Society, 2001, vol. 123, # 13, p. 3183 - 3185
[3] Journal of the Chemical Society, 1949, p. 1089,1096
  • 7
  • [ 1027382-22-4 ]
  • [ 696-41-3 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 17, p. 2844 - 2847
  • 8
  • [ 626-00-6 ]
  • [ 68-12-2 ]
  • [ 696-41-3 ]
Reference: [1] European Journal of Organic Chemistry, 2010, # 36, p. 6909 - 6921
  • 9
  • [ 49617-83-6 ]
  • [ 696-41-3 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 1089,1096
[2] Synlett, 2016, vol. 27, # 12, p. 1870 - 1872
[3] Synlett, 2016, vol. 27, # 12, p. 1870 - 1872
  • 10
  • [ 626-00-6 ]
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Reference: [1] RSC Advances, 2015, vol. 5, # 22, p. 17060 - 17063
  • 11
  • [ 696-40-2 ]
  • [ 696-41-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1988, p. 1015 - 1020
[2] Bulletin of the Chemical Society of Japan, 1988, vol. 61, p. 3717 - 3722
  • 12
  • [ 69113-59-3 ]
  • [ 696-41-3 ]
Reference: [1] Huaxue Xuebao, 1958, vol. 24, p. 141,143[2] Chem.Abstr., 1959, p. 6134
  • 13
  • [ 1711-10-0 ]
  • [ 696-41-3 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1980, vol. 34, # 1, p. 47 - 52
  • 14
  • [ 139-02-6 ]
  • [ 81447-69-0 ]
  • [ 101-84-8 ]
  • [ 591-50-4 ]
  • [ 696-41-3 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 14, p. 3917 - 3923
  • 15
  • [ 99-61-6 ]
  • [ 696-41-3 ]
Reference: [1] Journal of the Chemical Society, 1896, vol. 69, p. 1008
  • 16
  • [ 7732-18-5 ]
  • [ 696-41-3 ]
Reference: [1] Journal of the Chemical Society, 1896, vol. 69, p. 1008
  • 17
  • [ 696-41-3 ]
  • [ 108-24-7 ]
  • [ 41070-12-6 ]
Reference: [1] Trans. roy. Soc. Canada, 1934, vol. <3> 28 III, p. 97
  • 18
  • [ 696-41-3 ]
  • [ 77123-56-9 ]
Reference: [1] Russian Chemical Bulletin, 2002, vol. 51, # 1, p. 128 - 134[2] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 2002, # 1, p. 122 - 127
[3] Tetrahedron, 1998, vol. 54, # 27, p. 7721 - 7734
[4] European Journal of Medicinal Chemistry, 2016, vol. 116, p. 46 - 58
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