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[ CAS No. 130-95-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130-95-0
Chemical Structure| 130-95-0
Structure of 130-95-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 130-95-0 ]

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Product Details of [ 130-95-0 ]

CAS No. :130-95-0 MDL No. :MFCD00198096
Formula : C20H24N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LOUPRKONTZGTKE-WZBLMQSHSA-N
M.W : 324.42 Pubchem ID :3034034
Synonyms :
Chemical Name :(R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol

Calculated chemistry of [ 130-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 99.73
TPSA : 45.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.36
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0632 mg/ml ; 0.000195 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.103 mg/ml ; 0.000318 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.31
Solubility : 0.016 mg/ml ; 0.0000492 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.34

Safety of [ 130-95-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P280-P301+P312-P302+P352 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 130-95-0 ]

* 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.

  • Downstream synthetic route of [ 130-95-0 ]

[ 130-95-0 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 130-95-0 ]
  • (+-)-2-<2,4-dichloro-phenoxy-propionic acid [ No CAS ]
  • [ 120-36-5 ]
  • 3
  • [ 17024-12-3 ]
  • [ 130-95-0 ]
  • 6-Methoxy-4-[(R)-(phenanthren-9-yloxy)-((1S,2S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methyl]-quinoline [ No CAS ]
  • 4
  • [ 4363-94-4 ]
  • [ 130-95-0 ]
  • 5
  • [ 17024-12-3 ]
  • [ 130-95-0 ]
  • [ 303081-95-0 ]
  • 6
  • [ 19418-11-2 ]
  • [ 130-95-0 ]
  • C20H24N2O2*C5H8O2S [ No CAS ]
  • 7
  • [ 4761-00-6 ]
  • [ 130-95-0 ]
  • (1S,2S,4S,5R)-2-((R)-(6-methoxyquinolin-4-yl )((2,4,6-trimethylbenzyl)oxy)methyl)-5-vinylquinuclidine [ No CAS ]
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