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[ CAS No. 145589-03-3 ] {[proInfo.proName]}

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Chemical Structure| 145589-03-3
Chemical Structure| 145589-03-3
Structure of 145589-03-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 145589-03-3 ]

CAS No. :145589-03-3 MDL No. :MFCD10566718
Formula : C15H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JHGXEUXQJIKZMY-CYBMUJFWSA-N
M.W : 261.32 Pubchem ID :11391340
Synonyms :

Calculated chemistry of [ 145589-03-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.44
TPSA : 46.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.152 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0639 mg/ml ; 0.000244 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0742 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.89

Safety of [ 145589-03-3 ]

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 [ 145589-03-3 ]

* 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 [ 145589-03-3 ]
  • Downstream synthetic route of [ 145589-03-3 ]

[ 145589-03-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 145589-03-3 ]
  • [ 210345-86-1 ]
Reference: [1] Synlett, 1998, # 11, p. 1189 - 1190
  • 2
  • [ 145589-03-3 ]
  • [ 210345-86-1 ]
Reference: [1] Helvetica Chimica Acta, 1998, vol. 81, # 5, p. 932 - 982
[2] Synlett, 1997, # SPEC. ISS., p. 437 - 438
[3] Chemistry and Biodiversity, 2012, vol. 9, # 11, p. 2494 - 2506
  • 3
  • [ 145589-03-3 ]
  • [ 191664-14-9 ]
Reference: [1] Helvetica Chimica Acta, 1998, vol. 81, # 5, p. 932 - 982
  • 4
  • [ 145589-03-3 ]
  • [ 203854-59-5 ]
Reference: [1] Chemistry and Biodiversity, 2012, vol. 9, # 11, p. 2494 - 2506
  • 5
  • [ 145589-03-3 ]
  • [ 203854-54-0 ]
Reference: [1] Chemistry and Biodiversity, 2012, vol. 9, # 11, p. 2494 - 2506
  • 6
  • [ 145589-03-3 ]
  • [ 172900-69-5 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 37, p. 6337 - 6340
[2] Organic Process Research and Development, 2013, vol. 17, # 11, p. 1458 - 1462
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