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[ CAS No. 536-43-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 536-43-6
Chemical Structure| 536-43-6
Structure of 536-43-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 536-43-6 ]

CAS No. :536-43-6 MDL No. :MFCD00035386
Formula : C18H28ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KNZADIMHVBBPOA-UHFFFAOYSA-N
M.W : 325.87 Pubchem ID :68304
Synonyms :
Dyclocaine hydrochloride;Dyclonine (hydrochloride);Tanaclone;Dyclothane;Dyclone;Dyclocaine HCl;Dyclonine hydrochloride

Calculated chemistry of [ 536-43-6 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.61
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.05
TPSA : 29.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.21
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : 3.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.82
Solubility : 0.00497 mg/ml ; 0.0000153 mol/l
Class : Moderately soluble
Log S (Ali) : -5.58
Solubility : 0.000861 mg/ml ; 0.00000264 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.22
Solubility : 0.00198 mg/ml ; 0.00000608 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.24

Safety of [ 536-43-6 ]

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 [ 536-43-6 ]

* 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 [ 536-43-6 ]
  • Downstream synthetic route of [ 536-43-6 ]

[ 536-43-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 6091-44-7 ]
  • [ 5736-89-0 ]
  • [ 536-43-6 ]
Reference: [1] CHEMTECH, 1952, vol. 4, p. 241,243
[2] Journal of the American Pharmaceutical Association (1912-1977), 1957, vol. 46, p. 542,544
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