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Chemical Structure| 629-41-4
Chemical Structure| 629-41-4
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Product Details of [ 629-41-4 ]

CAS No. :629-41-4 MDL No. :MFCD00002989
Formula : C8H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OEIJHBUUFURJLI-UHFFFAOYSA-N
M.W : 146.23 Pubchem ID :69420
Synonyms :

Calculated chemistry of [ 629-41-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.89
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 10.4 mg/ml ; 0.0712 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 2.2 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.66 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 629-41-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 629-41-4 ]

* 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.

  • Upstream synthesis route of [ 629-41-4 ]
  • Downstream synthetic route of [ 629-41-4 ]

[ 629-41-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 629-41-4 ]
  • [ 764-89-6 ]
YieldReaction ConditionsOperation in experiment
82% With dihydrogen peroxide; sodium hydroxide In water at 79.84℃; for 8 h; Schlenk technique General procedure: All experiments to test the catalytic activity were performed in a Schlenk tube (50mL vol.) attached to a condenser. The catalytic activity was evaluated for HDO oxidation in basic aqueous media with H2O2 as oxidant to obtain HCA. In a typical reaction procedure, aliphatic diol (0.5mmol) and catalyst (25mg) were weighed and dispersed in deionized water (3.5mL) in a Schenk tube. 30percent H2O2 (0.75mL) and 0.5M NaOH (0.75mL) were added to the above mixture, and then the Schlenk tube was mounted on a preheated oil bath at 353K. The mixture was allowed to react for various time intervals with continuous magnetic stirring (500 rpm). After the reaction, a part of the resultant solution was diluted 20 times with an aqueous H2SO4 (10mM) solution, and the catalyst was filtered off using a 0.20μm filter (Milex®-LG). The obtained filtrate was analyzed by high performance liquid chromatography (HPLC, WATERS 600) using an Aminex HPX-87H column (Bio-Rad Laboratories, Inc.) attached to a refractive index detector. An aqueous 10mM H2SO4 solution (eluent) was run through the column (maintained at 323K) at a flow rate of 0.5mLmin−1. The conversion and yield(s) were determined with a calibration curve method using commercial products.
Reference: [1] Catalysis Today, 2016, vol. 265, p. 231 - 239
  • 2
  • [ 505-48-6 ]
  • [ 764-89-6 ]
  • [ 629-41-4 ]
Reference: [1] Catalysis Science and Technology, 2016, vol. 6, # 14, p. 5668 - 5683
  • 3
  • [ 629-41-4 ]
  • [ 4549-32-0 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 13, p. 2253 - 2258
[2] Journal of the American Chemical Society, 1941, vol. 63, p. 199
[3] Patent: US4540826, 1985, A,
  • 4
  • [ 629-41-4 ]
  • [ 4549-32-0 ]
  • [ 50816-19-8 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 20, p. 3961 - 3966
[2] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5837 - 5838
[3] Liebigs Annalen der Chemie, 1991, # 6, p. 569 - 574
[4] Liebigs Annalen der Chemie, 1993, # 5, p. 551 - 556
[5] Chemische Berichte, 1986, vol. 119, # 4, p. 1374 - 1399
[6] Tetrahedron Letters, 2015, vol. 56, # 4, p. 630 - 632
[7] Patent: WO2008/116321, 2008, A1, . Location in patent: Page/Page column 15
  • 5
  • [ 629-41-4 ]
  • [ 373-44-4 ]
YieldReaction ConditionsOperation in experiment
78% With ammonia In tert-Amyl alcohol at 140℃; for 48 h; Autoclave Example 3; Reaction of 1,8-octanediol; The reaction was carried out under the same conditions as in Example 1 using 10.0 mmol of 1,8-octanediol. Yield and conversion were determined by gas chromatography using commercially available reference compounds. Yield of linear primary diamine: 78percent, conversion of the linear diol: >99percent.; Example 1; Reaction of 1,19-nonadecanediol; 3.01 g (10.0 mmol) of 1,19-nonadecanediol and 151 mg (0.25 mol percent) of carbonylchloro[4,5-bis(diisopropylphosphinomethyl)acridine]hydridoruthenium(II) were dissolved under protective gas in 25 ml of 2-methyl-2-butanol and transferred to an autoclave provided with stirrer, heating and temperature measuring facility. 6 ml of liquid ammonia were subsequently introduced into the autoclave by means of a spindle press. The autoclave was closed and the contents stirred at 140° C. for 48 hours. This resulted in an increase in the internal pressure from 22 to 40 bar. After cooling, the contents of the reactor were filtered through kieselguhr, the filtrate was evaporated to dryness and the residue subjected to a bulb tube distillation. Yield of linear primary diamine: 2.02 g (68percent of theory; bp0.8 mbar=170-185° C.), conversion of the linear diol: >99percent.
Reference: [1] Patent: US2012/203033, 2012, A1, . Location in patent: Page/Page column 4
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 36, p. 9156 - 9159[3] Angew. Chem., 2012, vol. 124, # 36, p. 9290 - 9293
[4] Patent: US2412209, 1943, ,
  • 6
  • [ 629-41-4 ]
  • [ 373-44-4 ]
  • [ 19008-71-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 36, p. 9156 - 9159[2] Angew. Chem., 2012, vol. 124, # 36, p. 9290 - 9293
[3] Green Chemistry, 2018, vol. 20, # 20, p. 4591 - 4595
  • 7
  • [ 629-41-4 ]
  • [ 89359-54-6 ]
Reference: [1] Liebigs Annalen der Chemie, 1993, # 5, p. 551 - 556
[2] Tetrahedron Letters, 2013, vol. 54, # 29, p. 3865 - 3867
  • 8
  • [ 629-41-4 ]
  • [ 17696-11-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1986, vol. 59, # 11, p. 3535 - 3539
[2] Molecules, 2006, vol. 11, # 10, p. 751 - 757
[3] Tetrahedron Asymmetry, 2003, vol. 14, # 13, p. 1799 - 1806
[4] Journal of Organic Chemistry, 1986, vol. 51, # 22, p. 4158 - 4159
  • 9
  • [ 629-41-4 ]
  • [ 50816-19-8 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen bromide In water; toluene for 8 h; Reflux 16 g (110 mmol) of octane diol have been dissolved in 250 ml toluene. After addition of 15.5 ml of HBr (137 mmol, 1.25 eq., 48percent in water) the reaction mixture has been refluxed with a dean-stark receiver to remove the water from the reaction. After 8 hours the mixture was cooled to room temperature and was washed two times with distilled water and once with brine. After filtration over sodium sulfate and evaporation of the solvent the bromide was obtained in quantitative yield. In the NMR spectra, residual toluene was observed, which had no impact on the subsequent steps. D2o-c = 1.23 g/ml (lit: 1.22 g/ml) 13C NMR (CDC ; ppm): 62.95 (CH2OH), 34.04 (BrCH2CH2), 32.78/32.71 (BrCH2) and (CH2CH2OH), 29.23/28.73/28.09/25.65 (CH2)
92% With hydrogen bromide In toluene for 13.5 h; 438 g (3 mol) of 1,8-octanediol was dissolved in 3 1 of toluene. 375 ml (3.3 mol) of aqueous 48percent HBr was then added. The medium was then heated to eliminate water that was present and water formed during the reaction by azeotropic distillation. After 13.5 h of contact, the medium was cooled and taken up with a saturated solution of NaHCO3. The organic phase was separated and washed with a saturated solution of NaCl. After drying over MgSO4, the medium was concentrated to yield a crude product of 672 g. [0057] The 8-bromooctanol was purified by distillation under reduced pressure, at 96° C. under P<1 mbar, m=575 g (92percent). [0058] Characterization [0059] TLC: Rf=0.8 (heptane/ether iso 8/2) [0060] 1H NMR (200 MHz, CDCl3): 3.65 (t, 2H, J=6.4 Hz); 3.43 (t, 2H, J=6.8 Hz); 1.87 (m, 2H); 1.36-1.69 (m, 10H).
84.3% With hydrogen bromide In water; toluene for 96 h; Reflux The compound 2-1-1 (octanediol) (1.01 g, 6.91 mmol) was dissolved in 20 ml of toluene, and 40percent HBr (aq) (1.12 ml, 7.81 mmol) was added to the reaction system at room temperature, bath reflux.72h after TLC monitoring, there is still the remaining raw materials, add 40percent HBr (aq) (0.5ml, 3.49mmol), continue to return 24h.The system was cooled to room temperature, diluted with ether, saturated sodium bicarbonate solution, saturated sodium chloride solution, washed once, sodium sulfate dried about half an hour after the filter, steamed ether.The residue was purified by column chromatography on silica gel, eluting with petroleum ether: ethyl acetate = 6: 1 to give an oily product, 1.21 g, in 84.3percent yield.
81% With hydrogen bromide In toluene at 80 - 90℃; for 2 h; Large scale A mixture of 1,8-octanediol(1.461kg, 10mol) and toluene (25L) were added to the reaction kettle, stirred and heated to 80-90 ° C,Fourteen drops of pale yellow HBr (1.9 Kg, 11mol) were added dropwise four times,The molar ratio of HBr was 10: 5: 3: 2,After the dropwise addition, the incubation was carried out for 2 hours.TLC monitoring, when the 1,8-dibromo octane content of 3percent when the reaction end point,Cooled to room temperature, stratified, respectively with 5percent NaOH, 10percent HC1, water,Saturated sodium bicarbonate solution in turn on the organic layer washed three times, to neutral, add Na2S04 dry overnight. The solvent was obtained by rotary evaporator to obtain 1.78 kg of 8-bromo-1-octanol, the product yield was 81percent, and the GC content was> 95percent.
79% With hydrogen bromide In water; toluene for 48 h; Reflux A stirred mixture of octane-1, 8-diol (15 g, 0.103 mol) and hydrogen bromide (45percent) (19.54 ml, 0.154 mol) was refluxed for 48 h in 300 ml of toluene. After removing toluene by evaporation on a rotary evaporator at 60 °C, the crude product was purified by silica-gel column chromatography, using petroleum ether (PE)/ ethyl acetate (EA) (3:1 v/v) mixture as eluent. 16.94 g of 8-bromo-1-octanol was obtained as a liquid in yield 79percent. 4-Hydroxyoctyloxy-4’-cyanobiphenyl was prepared by refluxing a phenolate solution for 48 h. The phenolate solution was obtained by adding 4.68 g 4-cyano-4’-hydroxybiphenyl and 6.62 gof anhydrous K2CO3 to a stirred solution of 4.18 g of 8-bromo-1-octanol dissolved in 30 ml of acetone. After the reaction was over, the reaction mixture was extracted with water and chloroform to remove the KBr by-product. The organic layer was separated, washed with water, and dried. The residue was purified by silica-gel column chromatography (chloroform). The resulting product was dried in vacuo. 3.60 g of 4-hydroxyoctyloxy-4’-cyanobiphenyl was obtained as a white solid in yield 56percent. 4-hydroxyhexyloxy-4’-cyanobiphenyl (2.16 g) and triethylamine (1.2 ml) were dissolved in 50 ml dichloromethane at 0 °C. 8-(4-cyano-4’-biphenyl) -1-octanoylacrylate was obtained by acylation of the dissolved solution by slowly adding acryloyl chloride solution (0.7 ml) dissolved in 5 ml dichloromethane at 5 °C for 24 h. The reaction mixture was extracted with water and chloroform to remove triethylamine salt. The organic layer was separated, washed with water, and dried. The residue was purified by silica-gel column chromatography (chloroform). The resulting product was dried in vacuo. 1.67 g of 8-(4-cyano-4’-biphenyl)-1-octanoylacrylate was obtained as a white solid in yield 77percent.
68.7% With hydrogen bromide In water; toluene at 0 - 80℃; for 6.33333 h; Step-i:To the solution of compound-i (100 g, 0.76mo1) in toluene (1200 ml), aqueous 47percentHBr (600 ml) was added at 0 °C for 20 mm and the reaction mixture was heated to 80 °C for 6h. After consumption of the starting material (by TLC), the reaction mass was quenched with ice cold water (500m1) then the compound was extracted into EtOAc (2Xl000ml) and combined organic layer was dried over anhydrous Na2SO4 filtered and concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography, eluting with 10-15percent EtOAc/Hexane to afford 2 (110 g, 68.7as yellow liquid.TLC: 20percent EtOAc/Hexane (RI: 0.5)1H NMR (500MHz, CDC13, ö in ppm): 8 3.62 (m, 211), 3.40 (m, 2H), 1.85-1.80 (m, 2H). 1.60-1.57 (m, 2H), 1.50-1.25 (m, 8H).
65% at 80℃; for 0.116667 h; Sealed tube; Microwave irradiation In a vial (10 mL), a mixture of [bmim]HSO4 (0.283 g, 1.2mmol) and NaBr (0.154 g, 1.5 mmol)was taken and irradiated in microwave oven [160W in LGMS-194A (800 W)] for 1 min,followed by cooling period of 1 min. Alcohol (1 mmol) was added to vial, sealed properly andirradiated at 160W for 7 min with the mechanical shaking done after each 30 sec irradiationtime. The resulting mixture was allowed to cool, followed by extraction with diethyl ether (3 £10 mL) and worked up as before to get the product (2, 0.135 g, 65percent).IR (neat)/nmax cm21: 3390, 2928, 1670, 1310, 602. 1H NMR (CDCl3, 300MHz) d: 3.38 (t,2H, J 6.2 Hz, ZCH2OH), 3.20 (t, 2H, J 6.4 Hz, ZCH2Br), 1.93–1.88 (m, 4H, saturatedmethylene protons), 1.48–1.16 (m, 12H, saturated methylene protons).

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  • 10
  • [ 629-41-4 ]
  • [ 4549-32-0 ]
  • [ 50816-19-8 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 20, p. 3961 - 3966
[2] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5837 - 5838
[3] Liebigs Annalen der Chemie, 1991, # 6, p. 569 - 574
[4] Liebigs Annalen der Chemie, 1993, # 5, p. 551 - 556
[5] Chemische Berichte, 1986, vol. 119, # 4, p. 1374 - 1399
[6] Tetrahedron Letters, 2015, vol. 56, # 4, p. 630 - 632
[7] Patent: WO2008/116321, 2008, A1, . Location in patent: Page/Page column 15
  • 11
  • [ 629-41-4 ]
  • [ 62168-26-7 ]
  • [ 50816-19-8 ]
YieldReaction ConditionsOperation in experiment
76% With hydrogen bromide In toluene EXAMPLE 1
Preparation of 8-bromooctan-1-ol
In a 6 m3 kettle, 235 kg of octane-1,8-diol were stirred under reflux with 3 m3 of toluene and 440 kg of HBr (48percent strength) for 40 hours.
The aqueous phase was then separated off.
The toluene phase was thoroughly washed with 500 1 of water, then with 500 l of 10percent strength sodium carbonate solution and then again with 500 1 of water.
A sample was concentrated and was found to contain 92percent of bromooctanol in addition to 1.9percent of dibromooctane and 2.0percent unconverted octanediol.
After removal of the toluene by distillation in the reaction kettle and a Sambay distillation of the remaining residue, the yield was 254 kg (76percent).
Reference: [1] Patent: US5237113, 1993, A,
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