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[ CAS No. 5486-55-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5486-55-5
Chemical Structure| 5486-55-5
Chemical Structure| 5486-55-5
Structure of 5486-55-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5486-55-5 ]

CAS No. :5486-55-5 MDL No. :MFCD00004063
Formula : C12H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AHKDVDYNDXGFPP-UHFFFAOYSA-N
M.W : 188.22 Pubchem ID :79627
Synonyms :

Calculated chemistry of [ 5486-55-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.93
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0506 mg/ml ; 0.000269 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0584 mg/ml ; 0.00031 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0088 mg/ml ; 0.0000468 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 5486-55-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5486-55-5 ]

* 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 [ 5486-55-5 ]
  • Downstream synthetic route of [ 5486-55-5 ]

[ 5486-55-5 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 581-43-1 ]
  • [ 74-88-4 ]
  • [ 5486-55-5 ]
Reference: [1] Canadian Journal of Chemistry, 1987, vol. 65, p. 2397 - 2404
[2] CrystEngComm, 2017, vol. 19, # 11, p. 1464 - 1469
[3] Chinese Journal of Chemistry, 2017, vol. 35, # 8, p. 1289 - 1293
[4] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 8744 - 8758
[5] Journal of Chemical Research, 2012, vol. 36, # 11, p. 675 - 677
  • 2
  • [ 581-43-1 ]
  • [ 77-78-1 ]
  • [ 5486-55-5 ]
Reference: [1] Israel Journal of Chemistry, 2014, vol. 54, # 5-6, p. 796 - 816
[2] Chemische Berichte, 1907, vol. 40, p. 1413
[3] Journal of Medicinal Chemistry, 1993, vol. 36, # 20, p. 2891 - 2898
[4] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 2, p. 545 - 550
[5] Journal of Medicinal Chemistry, 2007, vol. 50, # 22, p. 5293 - 5300
[6] Journal of Medicinal Chemistry, 2012, vol. 55, # 12, p. 5720 - 5733
  • 3
  • [ 5111-66-0 ]
  • [ 75-57-0 ]
  • [ 5486-55-5 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 51, p. 11618 - 11624
  • 4
  • [ 581-43-1 ]
  • [ 77-78-1 ]
  • [ 5486-55-5 ]
  • [ 5111-66-0 ]
Reference: [1] Tetrahedron, 1982, vol. 38, # 15, p. 2347 - 2354
[2] Patent: US6365775, 2002, B1, . Location in patent: Page column 11
  • 5
  • [ 5111-65-9 ]
  • [ 5486-55-5 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 1279
  • 6
  • [ 5111-66-0 ]
  • [ 77-78-1 ]
  • [ 5486-55-5 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 1279
  • 7
  • [ 135-76-2 ]
  • [ 5486-55-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1964, vol. 7, p. 519 - 524
  • 8
  • [ 582-17-2 ]
  • [ 77-78-1 ]
  • [ 5486-55-5 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 26, p. 5252 - 5258
  • 9
  • [ 581-43-1 ]
  • [ 80-48-8 ]
  • [ 5486-55-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1964, vol. 7, p. 519 - 524
  • 10
  • [ 613-20-7 ]
  • [ 5486-55-5 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 1413
  • 11
  • [ 74-83-9 ]
  • [ 581-43-1 ]
  • [ 5486-55-5 ]
Reference: [1] Journal of Fluorine Chemistry, 2014, vol. 168, p. 193 - 197
  • 12
  • [ 67-56-1 ]
  • [ 581-43-1 ]
  • [ 5486-55-5 ]
Reference: [1] Chemische Berichte, 1903, vol. 36, p. 570
  • 13
  • [ 5486-55-5 ]
  • [ 5111-66-0 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 12, p. 4097 - 4104
  • 14
  • [ 581-43-1 ]
  • [ 77-78-1 ]
  • [ 5486-55-5 ]
  • [ 5111-66-0 ]
Reference: [1] Tetrahedron, 1982, vol. 38, # 15, p. 2347 - 2354
[2] Patent: US6365775, 2002, B1, . Location in patent: Page column 11
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