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[ CAS No. 821-41-0 ] {[proInfo.proName]}

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Product Details of [ 821-41-0 ]

CAS No. :821-41-0 MDL No. :MFCD00002981
Formula : C6H12O Boiling Point : -
Linear Structure Formula :- InChI Key :UIZVMOZAXAMASY-UHFFFAOYSA-N
M.W : 100.16 Pubchem ID :69963
Synonyms :

Calculated chemistry of [ 821-41-0 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.64
TPSA : 20.23 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 1.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.05
Solubility : 8.85 mg/ml ; 0.0884 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 4.11 mg/ml ; 0.041 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 5.12 mg/ml ; 0.0512 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 821-41-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1987
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 821-41-0 ]

* 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 [ 821-41-0 ]
  • Downstream synthetic route of [ 821-41-0 ]

[ 821-41-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 821-41-0 ]
  • [ 2695-47-8 ]
YieldReaction ConditionsOperation in experiment
26% for 5 h; Cooling with ice Reference Example 4
[Synthesis of 1-bromo-5-hexene (7)]
DMF (400 ml) was added to a 500 ml-capacity three neck flask containing a stirring bar and then was stirred while the flask was placed in an ice bath.
Then, PBr3 (19.3 ml, 20 mmol) was dropped into the flask.
When a milky-white precipitate was generated, the mixture was further manually stirred for 1 hour.
Thereafter, 1-hexene-6-ol (14) (20 g, 20 mmol) was added to the mixture, which was then stirred for 5 hours.
When generation of bromide was recognized by thin-layer chromatography, an aqueous sodium hydroxide solution was added to the mixture to stop the reaction.
An organic layer was extracted with hexane, dried over Na2SO4, and filtered, and the solvent was distilled off under reduced pressure.
Then, the organic layer was purified by flash chromatography on silica gel (hexane).
Thus, 1-bromo-5-hexene (7) (8.48 g, 5 mmol, yield: 26percent) was obtained.
1HNMR values of the 1-bromo-5-hexene (7) are shown below.
1H NMR values of 1-bromo-5-hexene (7):
1H NMR (400 MHz, CDCl3)
δ = 5.78 (ddt, 1H J1 = 8.8 Hz, J2 =18.8 Hz, J3 = 25.6 Hz), 4.97 (m, 2H), 3.38 (t, 2H, J = 6.8 Hz), 2.08 (m, 2H), 1.86 (m, 2H), 1.52 (m, 2H)
Reference: [1] Heterocycles, 1986, vol. 24, # 2, p. 297 - 302
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 771 - 772
[3] Canadian Journal of Chemistry, 1984, vol. 62, p. 829 - 837
[4] Synthetic Communications, 1999, vol. 29, # 4, p. 729 - 747
[5] Journal of Organic Chemistry, 1983, vol. 48, # 17, p. 2792 - 2796
[6] Tetrahedron: Asymmetry, 1992, vol. 3, # 10, p. 1263 - 1270
[7] European Journal of Organic Chemistry, 2017, vol. 2017, # 2, p. 252 - 256
[8] Journal of the American Chemical Society, 1986, vol. 108, # 16, p. 4790 - 4804
[9] Journal of Organic Chemistry, 1982, vol. 47, # 10, p. 1893 - 1904
[10] Patent: EP2695885, 2014, A1, . Location in patent: Paragraph 0103-0105
[11] Journal of Organic Chemistry, 1956, vol. 21, p. 61,63
[12] Journal of Organic Chemistry, 1959, vol. 24, p. 1092,1094
[13] Bulletin de la Societe Chimique de France, 1962, p. 177 - 182
[14] Bulletin de la Societe Chimique de France, 1964, p. 1109 - 1116
[15] Journal of the American Chemical Society, 1964, vol. 86, p. 3759 - 3767
[16] Bulletin de la Societe Chimique de France, 1975, p. 2315 - 2320
[17] Journal of the American Chemical Society, 1972, vol. 94, p. 6059 - 6064
[18] Tetrahedron, 1977, vol. 33, p. 19 - 25
[19] Journal of Chemical Research, Miniprint, 1997, # 1, p. 228 - 240
[20] Tetrahedron, 2007, vol. 63, # 23, p. 5076 - 5082
[21] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 2, p. 524 - 527
  • 2
  • [ 821-41-0 ]
  • [ 55863-02-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1975, p. 2315 - 2320
  • 3
  • [ 821-41-0 ]
  • [ 87184-80-3 ]
Reference: [1] Journal of the American Chemical Society, 1999, vol. 121, # 4, p. 700 - 709
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