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[ CAS No. 52727-28-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52727-28-3
Chemical Structure| 52727-28-3
Chemical Structure| 52727-28-3
Structure of 52727-28-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52727-28-3 ]

CAS No. :52727-28-3 MDL No. :MFCD05663283
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RRWJKWKHVNDLOY-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :4575996
Synonyms :

Calculated chemistry of [ 52727-28-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.1
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.61 mg/ml ; 0.00993 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 3.79 mg/ml ; 0.0234 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.252 mg/ml ; 0.00155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 52727-28-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52727-28-3 ]

* 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 [ 52727-28-3 ]
  • Downstream synthetic route of [ 52727-28-3 ]

[ 52727-28-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 2472-22-2 ]
  • [ 52727-28-3 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 26, p. 9719 - 9721
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 11, p. 2643 - 2646
  • 2
  • [ 581-43-1 ]
  • [ 52727-28-3 ]
Reference: [1] Russian Journal of Organic Chemistry, 2000, vol. 36, # 10, p. 1474 - 1477
  • 3
  • [ 74-85-1 ]
  • [ 37859-23-7 ]
  • [ 52727-28-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 22, p. 6160 - 6163
  • 4
  • [ 530-93-8 ]
  • [ 35697-10-0 ]
  • [ 52727-28-3 ]
  • [ 53568-05-1 ]
  • [ 37827-68-2 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
[2] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
  • 5
  • [ 530-93-8 ]
  • [ 35697-10-0 ]
  • [ 52727-28-3 ]
  • [ 53568-05-1 ]
  • [ 37827-68-2 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
[2] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
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