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[ CAS No. 23981-47-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23981-47-7
Chemical Structure| 23981-47-7
Chemical Structure| 23981-47-7
Structure of 23981-47-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23981-47-7 ]

CAS No. :23981-47-7 MDL No. :MFCD00033105
Formula : C13H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :PHJFLPMVEFKEPL-UHFFFAOYSA-N
M.W : 216.23 Pubchem ID :32176
Synonyms :
α-Demethylnaproxen;6-methoxy Naphthalene Acetic Acid;6-MNA
Chemical Name :2-(6-Methoxynaphthalen-2-yl)acetic acid

Calculated chemistry of [ 23981-47-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.15
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.98
TPSA : 46.53 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) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.13 mg/ml ; 0.0006 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0759 mg/ml ; 0.000351 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0223 mg/ml ; 0.000103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 23981-47-7 ]

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 [ 23981-47-7 ]

* 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 [ 23981-47-7 ]
  • Downstream synthetic route of [ 23981-47-7 ]

[ 23981-47-7 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 54828-56-7 ]
  • [ 23981-47-7 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 9, p. 759 - 763
[2] ACS Chemical Biology, 2017, vol. 12, # 9, p. 2379 - 2387
  • 2
  • [ 53077-21-7 ]
  • [ 23981-47-7 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 31, p. 4541 - 4544
[2] Archiv der Pharmazie, 2007, vol. 340, # 2, p. 88 - 94
  • 3
  • [ 23981-48-8 ]
  • [ 23981-47-7 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[2] Helvetica Chimica Acta, 1974, vol. 57, # 3, p. 790 - 795
[3] Photochemistry and Photobiology, 2000, vol. 71, # 2, p. 173 - 177
[4] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[5] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[6] Patent: WO2018/138362, 2018, A1, . Location in patent: Page/Page column 68; 96
  • 4
  • [ 71056-96-7 ]
  • [ 23981-47-7 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 10, p. 1697 - 1699
  • 5
  • [ 846043-96-7 ]
  • [ 23981-47-7 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[3] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
  • 6
  • [ 38077-95-1 ]
  • [ 23981-47-7 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[3] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
  • 7
  • [ 846044-00-6 ]
  • [ 23981-47-7 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
  • 8
  • [ 846043-99-0 ]
  • [ 23981-47-7 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 6, p. 1292 - 1298
  • 9
  • [ 3900-45-6 ]
  • [ 23981-47-7 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 12-13, p. 1353 - 1360
[2] Bulletin de la Societe Chimique de France, 1955, p. 962,965
[3] Journal of Labelled Compounds and Radiopharmaceuticals, 2008, vol. 51, # 5, p. 239 - 241
  • 10
  • [ 3453-33-6 ]
  • [ 23981-47-7 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 9, p. 759 - 763
  • 11
  • [ 42924-53-8 ]
  • [ 23981-47-7 ]
Reference: [1] ACS Chemical Biology, 2017, vol. 12, # 9, p. 2379 - 2387
  • 12
  • [ 5111-65-9 ]
  • [ 23981-47-7 ]
Reference: [1] Patent: WO2018/138362, 2018, A1,
  • 13
  • [ 53077-21-7 ]
  • [ 23981-47-7 ]
  • [ 23981-48-8 ]
Reference: [1] Archiv der Pharmazie, 2007, vol. 340, # 2, p. 88 - 94
  • 14
  • [ 32725-05-6 ]
  • [ 23981-47-7 ]
Reference: [1] ACS Chemical Biology, 2017, vol. 12, # 9, p. 2379 - 2387
  • 15
  • [ 10441-46-0 ]
  • [ 77-78-1 ]
  • [ 23981-47-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1955, p. 962,965
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