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[ CAS No. 193480-28-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 193480-28-3
Chemical Structure| 193480-28-3
Structure of 193480-28-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 193480-28-3 ]

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Product Details of [ 193480-28-3 ]

CAS No. :193480-28-3 MDL No. :MFCD04035610
Formula : C17H23NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LQBXEVOJCOQNTJ-UHFFFAOYSA-N
M.W : 289.37 Pubchem ID :18319921
Synonyms :

Calculated chemistry of [ 193480-28-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.09
TPSA : 46.61 ?2

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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.206 mg/ml ; 0.000712 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.175 mg/ml ; 0.000606 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0242 mg/ml ; 0.0000836 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.86

Safety of [ 193480-28-3 ]

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 [ 193480-28-3 ]

* 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.

  • Downstream synthetic route of [ 193480-28-3 ]

[ 193480-28-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1100-88-5 ]
  • [ 193480-28-3 ]
  • [ 313950-43-5 ]
  • 2
  • [ 1099-45-2 ]
  • [ 193480-28-3 ]
  • [ 313950-46-8 ]
  • 3
  • [ 313950-40-2 ]
  • [ 193480-28-3 ]
  • 4
  • [ 620-08-6 ]
  • [ 193480-28-3 ]
  • 5
  • [ 24424-99-5 ]
  • [ 193480-28-3 ]
  • 6
  • [ 201667-18-7 ]
  • [ 193480-28-3 ]
  • 7
  • [ 212307-73-8 ]
  • [ 193480-28-3 ]
  • 8
  • 1-((phenoxy)carbonyl)-4-methoxypyridinium chloride [ No CAS ]
  • [ 193480-28-3 ]
  • 9
  • [ 193480-28-3 ]
  • 2-((2R,4R)-2-Benzyl-piperidin-4-yl)-ethanol [ No CAS ]
  • 10
  • [ 193480-28-3 ]
  • 2-((2R,4S)-2-Benzyl-piperidin-4-yl)-ethanol [ No CAS ]
  • 11
  • [ 193480-28-3 ]
  • [2-Benzyl-piperidin-(4E)-ylidene]-acetic acid ethyl ester [ No CAS ]
  • 12
  • [ 193480-28-3 ]
  • 2-Benzyl-4-[1-phenyl-meth-(E)-ylidene]-piperidine [ No CAS ]
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