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[ CAS No. 6850-57-3 ] {[proInfo.proName]}

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Chemical Structure| 6850-57-3
Chemical Structure| 6850-57-3
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Product Details of [ 6850-57-3 ]

CAS No. :6850-57-3 MDL No. :MFCD00008110
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :PXJACNDVRNAFHD-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :81292
Synonyms :

Calculated chemistry of [ 6850-57-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.61
TPSA : 35.25 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 3.86 mg/ml ; 0.0281 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 8.77 mg/ml ; 0.0639 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.396 mg/ml ; 0.00288 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6850-57-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6850-57-3 ]

* 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 [ 6850-57-3 ]
  • Downstream synthetic route of [ 6850-57-3 ]

[ 6850-57-3 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 6609-56-9 ]
  • [ 6850-57-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8888 - 8891
[2] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14653 - 14657[3] Angew. Chem., 2016, vol. 128, # 47, p. 14873 - 14877,5
[4] Applied Organometallic Chemistry, 2018, vol. 32, # 1,
[5] Journal of the American Chemical Society, 1955, vol. 77, p. 109,112[6] Org. Synth. Coll., 1963, vol. Vol. IV, p. 780,782
[7] Yakugaku Zasshi, 1954, vol. 74, p. 889[8] Chem.Abstr., 1956, p. 2467
[9] Journal of the American Chemical Society, 1927, vol. 49, p. 2908
[10] Tetrahedron Letters, 2009, vol. 50, # 26, p. 3654 - 3656
[11] Chemistry - A European Journal, 2008, vol. 14, # 31, p. 9491 - 9494
[12] Chemistry - A European Journal, 2013, vol. 19, # 14, p. 4437 - 4440
[13] Catalysis Science and Technology, 2014, vol. 4, # 3, p. 629 - 632
[14] European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 5944 - 5948
[15] Chemical Communications, 2016, vol. 52, # 9, p. 1812 - 1815
[16] ChemSusChem, 2017, vol. 10, # 5, p. 842 - 846
[17] Journal of the American Chemical Society, 2017, vol. 139, # 38, p. 13554 - 13561
[18] Synlett, 2017, vol. 28, # 20, p. 2855 - 2858
[19] Catalysis Science and Technology, 2018, vol. 8, # 2, p. 499 - 507
  • 2
  • [ 135-02-4 ]
  • [ 6850-57-3 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1998, vol. 32, # 12, p. 641 - 643[2] Khimiko-Farmatsevticheskii Zhurnal, 1998, vol. 32, # 12, p. 18 - 20
[3] Bulletin de la Societe Chimique de France, 1954, p. 615,617
[4] Organic and Biomolecular Chemistry, 2016, vol. 14, # 39, p. 9306 - 9311
[5] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 24 - 33
  • 3
  • [ 578-57-4 ]
  • [ 6850-57-3 ]
YieldReaction ConditionsOperation in experiment
19%
Stage #1: With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; water; caesium carbonate In 1,4-dioxane at 95℃;
Stage #2: With hydrazine In 1,4-dioxane; methanol at 20℃; for 1 h; Heating / reflux
To the mixture of 2-bromoanisole (0.020 ml, 0.16 mmol) and 1,4-dioxane (2 ml), water (0.2 ml), cesium carbonate (0.32 g, 0.97 mmol), sodium 1,3-dioxo-1,3-dihydro-isoindole-2-ylmethyl trifluoroborate (81 mg, 0.32 mmol), palladium(II) acetate (3.6 mg, 0.016 mmol), and 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (13 mg, 0.032 mmol) were added, and then the obtained reaction mixture was stirred at 95° C. (an outer temperature) overnight. The reaction mixture was cooled to room temperature, and then hydrazine hydrate (0.039 ml, 0.81 mmol) and methanol (2 ml) were added thereto, followed by heating to reflux for 1 hour. The reaction mixture was cooled to room temperature, and then water and ethyl acetate were added to the reaction mixture, followed by filtration with celite. The organic layer of the filtrate was separated and washed with saline. The solvents were evaporated under reduced pressure from the organic layer, and then the obtained residue was purified with NH-silica gel column chromatography (heptane:ethyl acetate=1:4), thereby obtaining the entitled compound (4.1 mg, 19percent) as the mixture with 2'-(dicyclohexyl-phosphinoyl)-2,6-dimethoxy-biphenyl (6.2 mg). 1H-NMR Spectrum (CDCl3) δ(ppm): 3.81(2H, s), 3.85(3H, s), 6.87(1H, d, J=8.1 Hz), 6.91(1H, dt, J=1.1, 7.3 Hz), 7.20-7.25(2H, m)
Reference: [1] Patent: US2008/15351, 2008, A1, . Location in patent: Page/Page column 14
  • 4
  • [ 135-02-4 ]
  • [ 6850-57-3 ]
  • [ 612-16-8 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
[2] Tetrahedron, 2008, vol. 64, # 7, p. 1213 - 1217
  • 5
  • [ 29577-53-5 ]
  • [ 6850-57-3 ]
Reference: [1] Journal of the Chinese Chemical Society, 2005, vol. 52, # 1, p. 109 - 112
[2] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 9, p. 3323 - 3326
[3] Tetrahedron, 1995, vol. 51, # 7, p. 2055 - 2076
[4] European Journal of Medicinal Chemistry, 2017, vol. 135, p. 24 - 33
  • 6
  • [ 6609-56-9 ]
  • [ 6850-57-3 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 8, p. 1265 - 1269
  • 7
  • [ 17608-09-2 ]
  • [ 6850-57-3 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 25, p. 3599 - 3602
  • 8
  • [ 67-56-1 ]
  • [ 63452-53-9 ]
  • [ 6850-57-3 ]
Reference: [1] Journal of the American Chemical Society, 1927, vol. 49, p. 2908
  • 9
  • [ 94807-37-1 ]
  • [ 6850-57-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1984, # 12, p. 794 - 795
  • 10
  • [ 300823-47-6 ]
  • [ 6850-57-3 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 12, p. 1973 - 1978
  • 11
  • [ 860567-26-6 ]
  • [ 6850-57-3 ]
  • [ 135-02-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1904, vol. 337, p. 233
  • 12
  • [ 2439-77-2 ]
  • [ 6850-57-3 ]
Reference: [1] Synthesis, 1981, # 6, p. 441 - 442
  • 13
  • [ 540-69-2 ]
  • [ 135-02-4 ]
  • [ 6850-57-3 ]
Reference: [1] Journal of the Chemical Society, 1950, p. 2249
  • 14
  • [ 67-56-1 ]
  • [ 6850-57-3 ]
  • [ 201230-82-2 ]
  • [ 27798-60-3 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 1, p. 738 - 741
  • 15
  • [ 6850-57-3 ]
  • [ 6851-80-5 ]
Reference: [1] Organic Letters, 1999, vol. 1, # 11, p. 1851 - 1854
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 16, p. 3507 - 3518
  • 16
  • [ 6850-57-3 ]
  • [ 616-38-6 ]
  • [ 58774-83-7 ]
  • [ 6851-80-5 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 44, p. 8139 - 8142
  • 17
  • [ 6850-57-3 ]
  • [ 333-27-7 ]
  • [ 6851-80-5 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 15, p. 1836 - 1838
  • 18
  • [ 6850-57-3 ]
  • [ 108-24-7 ]
  • [ 80311-94-0 ]
Reference: [1] Patent: WO2005/49620, 2005, A1, . Location in patent: Page/Page column 31-32
  • 19
  • [ 6850-57-3 ]
  • [ 80311-94-0 ]
Reference: [1] Patent: WO2013/110578, 2013, A1,
  • 20
  • [ 6850-57-3 ]
  • [ 42365-52-6 ]
Reference: [1] Catalysis Science and Technology, 2018, vol. 8, # 2, p. 499 - 507
[2] European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 5944 - 5948
[3] Journal of the American Chemical Society, 2017, vol. 139, # 38, p. 13554 - 13561
  • 21
  • [ 6850-57-3 ]
  • [ 201230-82-2 ]
  • [ 366453-22-7 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 9, p. 2595 - 2598
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