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[ CAS No. 53308-95-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 53308-95-5
Chemical Structure| 53308-95-5
Structure of 53308-95-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53308-95-5 ]

CAS No. :53308-95-5 MDL No. :MFCD00037268
Formula : C10H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :INWOAUUPYIXDHN-ZETCQYMHSA-N
M.W : 217.26 Pubchem ID :2733748
Synonyms :

Calculated chemistry of [ 53308-95-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.47
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.96 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (Ali) : -3.02
Solubility : 0.209 mg/ml ; 0.00096 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.46
Solubility : 7.57 mg/ml ; 0.0348 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 53308-95-5 ]

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 [ 53308-95-5 ]

* 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 [ 53308-95-5 ]
  • Downstream synthetic route of [ 53308-95-5 ]

[ 53308-95-5 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 6600-40-4 ]
  • [ 24424-99-5 ]
  • [ 53308-95-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 52, p. 15684 - 15688[2] Angew. Chem., 2015, vol. 127, # 52, p. 15910 - 15914
[3] Organic and Biomolecular Chemistry, 2011, vol. 9, # 19, p. 6610 - 6615
[4] Bioorganic and medicinal chemistry letters, 2004, vol. 14, # 1, p. 275 - 278
  • 2
  • [ 142729-70-2 ]
  • [ 53308-95-5 ]
  • [ 116611-58-6 ]
Reference: [1] Tetrahedron Asymmetry, 2006, vol. 17, # 13, p. 1995 - 1999
  • 3
  • [ 116611-57-5 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 4
  • [ 2766-43-0 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 5
  • [ 56926-94-4 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 6
  • [ 116611-45-1 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 7
  • [ 116611-42-8 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 8
  • [ 116611-43-9 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 9
  • [ 116611-44-0 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 10
  • [ 116611-61-1 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 11
  • [ 116611-52-0 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 48, p. 6069 - 6072
  • 12
  • [ 6600-40-4 ]
  • [ 58632-95-4 ]
  • [ 53308-95-5 ]
Reference: [1] Tetrahedron, 1991, vol. 47, # 29, p. 5453 - 5462
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