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[ CAS No. 5368-81-0 ] {[proInfo.proName]}

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Chemical Structure| 5368-81-0
Chemical Structure| 5368-81-0
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Product Details of [ 5368-81-0 ]

CAS No. :5368-81-0 MDL No. :MFCD00017193
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DUKYPQBGYRJVAN-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :79332
Synonyms :

Calculated chemistry of [ 5368-81-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.21
TPSA : 35.53 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.499 mg/ml ; 0.003 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.305 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.424 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 5368-81-0 ]

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

Application In Synthesis of [ 5368-81-0 ]

* 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 [ 5368-81-0 ]
  • Downstream synthetic route of [ 5368-81-0 ]

[ 5368-81-0 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 5368-81-0 ]
  • [ 28281-76-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 1987, vol. 22, p. 229 - 238
  • 2
  • [ 5368-81-0 ]
  • [ 6971-51-3 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 7, p. 2785 - 2788
[2] Tetrahedron Letters, 2004, vol. 45, # 31, p. 6021 - 6022
[3] Synthetic Communications, 1988, vol. 18, # 15, p. 1765 - 1772
[4] Synlett, 1999, # 10, p. 1636 - 1638
[5] Chemistry - A European Journal, 2017, vol. 23, # 52, p. 12795 - 12804
  • 3
  • [ 67-56-1 ]
  • [ 591-31-1 ]
  • [ 6971-51-3 ]
  • [ 5368-81-0 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 15, p. 2791 - 2793
  • 4
  • [ 5368-81-0 ]
  • [ 5121-34-6 ]
Reference: [1] Australian Journal of Chemistry, 1976, vol. 29, p. 2003 - 2021
  • 5
  • [ 5368-81-0 ]
  • [ 35450-36-3 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 35, p. 6349 - 6350
[2] Tetrahedron, 1999, vol. 55, # 36, p. 11127 - 11142
  • 6
  • [ 5368-81-0 ]
  • [ 89942-77-8 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 26, p. 10208 - 10212
[2] Patent: US2014/303376, 2014, A1,
  • 7
  • [ 5368-81-0 ]
  • [ 3943-74-6 ]
  • [ 6342-70-7 ]
  • [ 2905-82-0 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8084 - 8095
  • 8
  • [ 5368-81-0 ]
  • [ 3943-74-6 ]
  • [ 6342-70-7 ]
  • [ 2905-82-0 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 16, p. 8084 - 8095
  • 9
  • [ 99-50-3 ]
  • [ 89-86-1 ]
  • [ 149-91-7 ]
  • [ 99-10-5 ]
  • [ 303-38-8 ]
  • [ 490-79-9 ]
  • [ 99-06-9 ]
  • [ 69-72-7 ]
  • [ 74-88-4 ]
  • [ 99-96-7 ]
  • [ 2150-41-6 ]
  • [ 606-45-1 ]
  • [ 5368-81-0 ]
  • [ 121-98-2 ]
  • [ 2150-38-1 ]
  • [ 1916-07-0 ]
  • [ 2150-42-7 ]
  • [ 2150-40-5 ]
  • [ 2150-37-0 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 14, p. 1694 - 1697
  • 10
  • [ 5368-81-0 ]
  • [ 17672-21-8 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 26, p. 10208 - 10212
[2] Patent: US2014/303376, 2014, A1,
  • 11
  • [ 5368-81-0 ]
  • [ 41608-64-4 ]
Reference: [1] Patent: CN107698598, 2018, A,
  • 12
  • [ 5368-81-0 ]
  • [ 96799-04-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 22, p. 7501 - 7511
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 10, p. 4806 - 4823
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