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[ CAS No. 607-58-9 ] {[proInfo.proName]}

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Chemical Structure| 607-58-9
Chemical Structure| 607-58-9
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Product Details of [ 607-58-9 ]

CAS No. :607-58-9 MDL No. :MFCD00078325
Formula : C17H14O Boiling Point : -
Linear Structure Formula :- InChI Key :JWSWULLEVAMIJK-UHFFFAOYSA-N
M.W : 234.29 Pubchem ID :136404
Synonyms :

Calculated chemistry of [ 607-58-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.93
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 4.7
Log Po/w (WLOGP) : 4.27
Log Po/w (MLOGP) : 4.16
Log Po/w (SILICOS-IT) : 4.47
Consensus Log Po/w : 4.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.71
Solubility : 0.00453 mg/ml ; 0.0000193 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00559 mg/ml ; 0.0000239 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.74
Solubility : 0.0000424 mg/ml ; 0.000000181 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 607-58-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:3077
Hazard Statements:H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 607-58-9 ]

* 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 [ 607-58-9 ]
  • Downstream synthetic route of [ 607-58-9 ]

[ 607-58-9 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 90-15-3 ]
  • [ 607-58-9 ]
YieldReaction ConditionsOperation in experiment
91% With potassium carbonate In acetonitrile at 125℃; for 0.333333 h; Microwave irradiation General procedure: A mixture of 0.14 g (1.0 mmol) of 1- and 2-naphthol (1)and (6), in most cases 1.0 mmol of alkali carbonate (0.14 g of K2CO3 or 0.33 g of Cs2CO3), in certain cases 11.4 mg(0.05 mmol) of TEBAC and 1.2 mmol of alkyl halide (0.14ml of benzyl bromide, 0.10 ml of ethyl iodide, 0.12 mol ofbutyl bromide or 0.11 ml of i-propyl bromide) in a closedvial was irradiated (20–30 W) in a CEM Discover [300 W]MW reactor at 125 °C for the appropriate time. The reactionmixture was taken up in 25 ml of ethyl acetate and the suspensionwas filtered. Evaporation of the volatile componentsprovided the crude product that was passed through a thin(ca. 2–3 cm) layer of silica gel using ethyl acetate as theeluant to give an oil that was analysed by GC–MS or GC.Similar reactions were carried out in 3 ml of MeCN asthe solvent. The work-up was similar to that described forthe solventless alkylations above, but in this case, ethyl acetatedid not have to be added.The major components of the above reactions, such ascompounds 2, 7, 8, 10a-c and 13a,b were obtained in a pureform by repeated chromatography.Control experiments were performed with benzyl bromidein a similar way under conventional heating.
86% With potassium phosphate; tetrabutylammomium bromide In water at 20℃; for 2 h; Sealed tube; Green chemistry General procedure: General procedure for benzylation of phenols: Phenol (0.5mmol), benzyl bromide (1.2equiv), TBAB (0.5equiv), K3PO4 (1.5equiv), and water (2mL) were added to a reaction vessel. The mixture was stirred at room temperature for 2h under air. After the reaction was completed, the mixture was diluted with water and extracted with CH2Cl2 (15mL×3). The combined organic layer was dried with anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by thin layer chromatography (TLC) on silica gel GF254 (ethyl acetate/petroleum ether) to give the pure product.
Reference: [1] Letters in Organic Chemistry, 2013, vol. 10, # 5, p. 330 - 336
[2] Chemistry - A European Journal, 2016, vol. 22, # 42, p. 15058 - 15068
[3] Tetrahedron, 2014, vol. 70, # 16, p. 2669 - 2673
[4] Bulletin de la Societe Chimique de France, 1987, # 6, p. 1027 - 1035
[5] Journal of Organic Chemistry, 2009, vol. 74, # 3, p. 1367 - 1370
[6] Journal of Heterocyclic Chemistry, 1996, vol. 33, # 4, p. 1371 - 1385
[7] Tetrahedron, 2000, vol. 56, # 36, p. 6913 - 6925
[8] Organic Letters, 2011, vol. 13, # 16, p. 4340 - 4343
[9] Green Chemistry, 2015, vol. 17, # 7, p. 3910 - 3915
  • 2
  • [ 90-15-3 ]
  • [ 53772-44-4 ]
  • [ 607-58-9 ]
Reference: [1] Chemistry Letters, 2003, vol. 32, # 1, p. 22 - 23
[2] Bulletin of the Chemical Society of Japan, 2003, vol. 76, # 8, p. 1645 - 1667
[3] Journal of the American Chemical Society, 2004, vol. 126, # 23, p. 7359 - 7367
  • 3
  • [ 3019-88-3 ]
  • [ 100-44-7 ]
  • [ 607-58-9 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 10, p. 2637 - 2640
  • 4
  • [ 90-15-3 ]
  • [ 100-39-0 ]
  • [ 28178-96-3 ]
  • [ 607-58-9 ]
YieldReaction ConditionsOperation in experiment
62 %Chromat. With caesium carbonate In neat (no solvent) at 125℃; for 1 h; Microwave irradiation General procedure: A mixture of 0.14 g (1.0 mmol) of 1- and 2-naphthol (1)and (6), in most cases 1.0 mmol of alkali carbonate (0.14 g of K2CO3 or 0.33 g of Cs2CO3), in certain cases 11.4 mg(0.05 mmol) of TEBAC and 1.2 mmol of alkyl halide (0.14ml of benzyl bromide, 0.10 ml of ethyl iodide, 0.12 mol ofbutyl bromide or 0.11 ml of i-propyl bromide) in a closedvial was irradiated (20–30 W) in a CEM Discover [300 W]MW reactor at 125 °C for the appropriate time. The reactionmixture was taken up in 25 ml of ethyl acetate and the suspensionwas filtered. Evaporation of the volatile componentsprovided the crude product that was passed through a thin(ca. 2–3 cm) layer of silica gel using ethyl acetate as theeluant to give an oil that was analysed by GC–MS or GC.Similar reactions were carried out in 3 ml of MeCN asthe solvent. The work-up was similar to that described forthe solventless alkylations above, but in this case, ethyl acetatedid not have to be added.The major components of the above reactions, such ascompounds 2, 7, 8, 10a-c and 13a,b were obtained in a pureform by repeated chromatography.Control experiments were performed with benzyl bromidein a similar way under conventional heating.
Reference: [1] Letters in Organic Chemistry, 2013, vol. 10, # 5, p. 330 - 336
  • 5
  • [ 90-14-2 ]
  • [ 100-51-6 ]
  • [ 607-58-9 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 88, p. 85186 - 85193
  • 6
  • [ 90-11-9 ]
  • [ 607-58-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 16, p. 4340 - 4343
[2] Green Chemistry, 2015, vol. 17, # 7, p. 3910 - 3915
  • 7
  • [ 90-14-2 ]
  • [ 607-58-9 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 16, p. 4340 - 4343
  • 8
  • [ 90-15-3 ]
  • [ 100-44-7 ]
  • [ 607-58-9 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 24, p. 4495 - 4499
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1982, vol. 21, # 8, p. 800 - 802
[3] Justus Liebigs Annalen der Chemie, 1883, vol. 217, p. 44
[4] Journal of the American Chemical Society, 1920, vol. 42, p. 2067
[5] Justus Liebigs Annalen der Chemie, 1925, vol. 442, p. 243[6] Angewandte Chemie, 1923, vol. 36, p. 478
[7] Journal of Organic Chemistry, 1958, vol. 23, p. 1622
[8] Journal of Organic Chemistry, 1991, vol. 56, # 20, p. 5875 - 5882
  • 9
  • [ 100-39-0 ]
  • [ 135-19-3 ]
  • [ 607-58-9 ]
  • [ 36441-31-3 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 2, p. 199 - 202
  • 10
  • [ 100-44-7 ]
  • [ 529-34-0 ]
  • [ 103-50-4 ]
  • [ 607-58-9 ]
  • [ 132797-26-3 ]
  • [ 100-51-6 ]
Reference: [1] Chemistry - A European Journal, 2002, vol. 8, # 22, p. 5204 - 5210
  • 11
  • [ 90-15-3 ]
  • [ 607-58-9 ]
Reference: [1] Journal of the Indian Chemical Society, 2013, vol. 90, # 10, p. 1871 - 1884
  • 12
  • [ 3433-80-5 ]
  • [ 607-58-9 ]
Reference: [1] Journal of the Indian Chemical Society, 2013, vol. 90, # 10, p. 1871 - 1884
  • 13
  • [ 100-39-0 ]
  • [ 3019-88-3 ]
  • [ 607-58-9 ]
Reference: [1] Journal of Organic Chemistry, 1938, vol. 3, p. 291[2] Chem. Zentralbl., 1939, vol. 110, # I, p. 3884
  • 14
  • [ 90-15-3 ]
  • [ 3204-68-0 ]
  • [ 607-58-9 ]
Reference: [1] Journal of the Indian Chemical Society, 1926, vol. 3, p. 102[2] Chem. Zentralbl., 1926, vol. 97, # II, p. 1643
  • 15
  • [ 19402-71-2 ]
  • [ 100-44-7 ]
  • [ 607-58-9 ]
Reference: [1] Acta Chemica Scandinavica, 1999, vol. 53, # 10, p. 938 - 948
  • 16
  • [ 93654-98-9 ]
  • [ 90-15-3 ]
  • [ 611-45-0 ]
  • [ 607-58-9 ]
  • [ 103-29-7 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 36, p. 6913 - 6925
  • 17
  • [ 90-15-3 ]
  • [ 124-41-4 ]
  • [ 100-44-7 ]
  • [ 607-58-9 ]
Reference: [1] Angewandte Chemie, 1923, vol. 36, p. 478[2] Justus Liebigs Annalen der Chemie, 1925, vol. 442, p. 244
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