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[ CAS No. 52364-71-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52364-71-3
Chemical Structure| 52364-71-3
Structure of 52364-71-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 52364-71-3 ]

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Product Details of [ 52364-71-3 ]

CAS No. :52364-71-3 MDL No. :MFCD00074879
Formula : C18H19NO Boiling Point : -
Linear Structure Formula :- InChI Key :RDISTOCQRJJICR-UHFFFAOYSA-N
M.W : 265.35 Pubchem ID :104171
Synonyms :

Calculated chemistry of [ 52364-71-3 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.31
TPSA : 33.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 5.03
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 5.02
Consensus Log Po/w : 4.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.00527 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble
Log S (Ali) : -5.46
Solubility : 0.000911 mg/ml ; 0.00000343 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.0000473 mg/ml ; 0.000000178 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 52364-71-3 ]

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 [ 52364-71-3 ]

* 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 [ 52364-71-3 ]
  • Downstream synthetic route of [ 52364-71-3 ]

[ 52364-71-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 110-53-2 ]
  • [ 19812-93-2 ]
  • [ 52364-71-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 2
  • [ 544-92-3 ]
  • [ 63619-51-2 ]
  • [ 52364-71-3 ]
Reference: [1] Molecular crystals and liquid crystals, 1981, vol. 75, # 1-4, p. 233 - 247
  • 3
  • [ 31835-63-9 ]
  • [ 52364-71-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 4
  • [ 4854-84-6 ]
  • [ 52364-71-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 5
  • [ 127783-75-9 ]
  • [ 52364-71-3 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1984, vol. 20, p. 1192 - 1195[2] Zhurnal Organicheskoi Khimii, 1984, vol. 20, # 6, p. 1310 - 1314
  • 6
  • [ 115171-02-3 ]
  • [ 52364-71-3 ]
Reference: [1] Russian Journal of Organic Chemistry, 1995, vol. 31, # 11, p. 1480 - 1486[2] Zhurnal Organicheskoi Khimii, 1995, vol. 31, # 11, p. 1650 - 1656
  • 7
  • [ 78079-08-0 ]
  • [ 52364-71-3 ]
Reference: [1] Molecular crystals and liquid crystals, 1981, vol. 75, # 1-4, p. 233 - 247
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