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[ CAS No. 1435-55-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1435-55-8
Chemical Structure| 1435-55-8
Structure of 1435-55-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1435-55-8 ]

CAS No. :1435-55-8 MDL No. :MFCD00135599
Formula : C20H26N2O2 Boiling Point : -
Linear Structure Formula :CH3OC9H5NCH(OH)C7H11NC2H5 InChI Key :-
M.W : 326.43 Pubchem ID :-
Synonyms :
(+)-Hydroquinidine;Hydroconquinine;Dihydroquinidine;Hydroquinidine
Chemical Name :(S)-((1S,2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol

Calculated chemistry of [ 1435-55-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.55
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 100.21
TPSA : 45.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.043 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (Ali) : -3.76
Solubility : 0.0572 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00726 mg/ml ; 0.0000222 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.3

Safety of [ 1435-55-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1435-55-8 ]

* 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 [ 1435-55-8 ]

[ 1435-55-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 19745-07-4 ]
  • [ 1435-55-8 ]
  • C44H52N6O4 [ No CAS ]
  • 2
  • [ 17024-12-3 ]
  • [ 1435-55-8 ]
  • [ 135042-88-5 ]
  • 3
  • [ 42881-66-3 ]
  • [ 51743-68-1 ]
  • [ 1435-55-8 ]
  • [ 522-66-7 ]
  • [ 14645-32-0 ]
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[ 1435-55-8 ]

Chemical Structure| 1476-98-8

A494936[ 1476-98-8 ]

(S)-((1S,2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol hydrochloride

Reason: Free-salt

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