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[ CAS No. 3562-99-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3562-99-0
Chemical Structure| 3562-99-0
Structure of 3562-99-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3562-99-0 ]

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Product Details of [ 3562-99-0 ]

CAS No. :3562-99-0 MDL No. :MFCD00021539
Formula : C15H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FHGJSJFIQNQBCK-UHFFFAOYSA-N
M.W : 258.27 Pubchem ID :71818
Synonyms :
Chemical Name :4-(4-Methoxynaphthalen-1-yl)-4-oxobutanoic acid

Calculated chemistry of [ 3562-99-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.02
TPSA : 63.6 ?2

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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.307 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.151 mg/ml ; 0.000586 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0119 mg/ml ; 0.0000461 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 3562-99-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3562-99-0 ]

* 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 [ 3562-99-0 ]

[ 3562-99-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 108-30-5 ]
  • [ 2216-69-5 ]
  • [ 3562-99-0 ]
YieldReaction ConditionsOperation in experiment
86.4% With aluminum (III) chloride In dichloromethane at 33 - 37℃; for 6 h; 15.8 g of 1-methoxynaphthalene and 10.0 g of succinic anhydride were dissolved in 120 mL of dichloromethane,Stir,Cooling to 1 ~ 3 ° C,Divided into three batches of anhydrous aluminum trichloride 15.0 grams,The addition process takes about 20 minutes,The solution was then heated to 35 ± 2 ° C,Insulation reaction 6 hours (5.5 ~ 6.5 hours range),After the reaction is complete,The reaction solution was poured into an ice-water mixture (200 g of ice and 300 g of water) for 30 minutes,Standing, analysiscrystal,Filter,The filtrate was heated and distilled to recover dichloromethane,The cake is the crude of the ketone ketone;And then the crude ketoprofen water as a solvent by 2-3 times recrystallization,Activated carbon decolorization,Demon ketone boutique.The mass of the present product of the chamballone was 22.3 g,Melting point of 176 ~ 179 ° C,The yield was 86.4percent.
Reference： [1] Patent: CN104370734, 2016, B, . Location in patent: Paragraph 0016-0018
[2] Helvetica Chimica Acta, 1932, vol. 15, p. 907,914
[3] Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1936, vol. 5/2, p. 73,75
[4] Journal of the American Chemical Society, 1940, vol. 62, p. 2750,2752
[5] Journal of the American Chemical Society, 1951, vol. 73, p. 897,899
[6] Journal of the American Chemical Society, 1951, vol. 73, p. 326,327
[7] Kogyo Kagaku Zasshi, 1953, vol. 56, p. 887,889[8] Chem.Abstr., 1955, p. 6904
[9] Journal of the American Chemical Society, 1936, vol. 58, p. 2314,2316
[10] Bulletin de la Societe Chimique de France, 1968, p. 627 - 631
[11] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 14, p. 285
  • 2
  • [ 90-15-3 ]
  • [ 3562-99-0 ]
Reference： [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4970
  • 3
  • [ 10441-51-7 ]
  • [ 77-78-1 ]
  • [ 3562-99-0 ]
Reference： [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4970
  • 4
  • [ 108-30-5 ]
  • [ 75-15-0 ]
  • [ 7446-70-0 ]
  • [ 2216-69-5 ]
  • [ 3562-99-0 ]
Reference： [1] Journal of the American Chemical Society, 1936, vol. 58, p. 2314,2316
[2] Helvetica Chimica Acta, 1932, vol. 15, p. 907,914
[3] Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1936, vol. 5/2, p. 73,75
  • 5
  • [ 108-30-5 ]
  • [ 7446-70-0 ]
  • [ 630-20-6 ]
  • [ 2216-69-5 ]
  • [ 3562-99-0 ]
Reference： [1] Journal of the American Chemical Society, 1936, vol. 58, p. 2314,2316
[2] Helvetica Chimica Acta, 1932, vol. 15, p. 907,914
[3] Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1936, vol. 5/2, p. 73,75
  • 6
  • [ 108-30-5 ]
  • [ 7446-70-0 ]
  • [ 98-95-3 ]
  • [ 2216-69-5 ]
  • [ 3562-99-0 ]
Reference： [1] Journal of the American Chemical Society, 1936, vol. 58, p. 2314,2316
[2] Helvetica Chimica Acta, 1932, vol. 15, p. 907,914
[3] Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 1936, vol. 5/2, p. 73,75
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