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[ CAS No. 5086-74-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5086-74-8
Chemical Structure| 5086-74-8
Structure of 5086-74-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5086-74-8 ]

CAS No. :5086-74-8 MDL No. :MFCD00005536
Formula : C11H13ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :LAZPBGZRMVRFKY-UHFFFAOYSA-N
M.W : 240.75 Pubchem ID :68628
Synonyms :
DL-Tetramisole Hydrochloride;(±)-Tetramisole hydrochloride;R-829;Tetramisole hydrochloride

Calculated chemistry of [ 5086-74-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.79
TPSA : 40.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.143 mg/ml ; 0.000594 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.171 mg/ml ; 0.000709 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.223 mg/ml ; 0.000927 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.53

Safety of [ 5086-74-8 ]

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 [ 5086-74-8 ]

* 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.

  • Upstream synthesis route of [ 5086-74-8 ]
  • Downstream synthetic route of [ 5086-74-8 ]

[ 5086-74-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 65329-72-8 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4087611, 1978, A,
[2] Patent: US4090025, 1978, A,
  • 2
  • [ 65329-70-6 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4087611, 1978, A,
[2] Patent: US4090025, 1978, A,
  • 3
  • [ 7440-44-0 ]
  • [ 65329-73-9 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4087611, 1978, A,
[2] Patent: US4090025, 1978, A,
  • 4
  • [ 65329-69-3 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4090025, 1978, A,
[2] Patent: US4090025, 1978, A,
  • 5
  • [ 65329-69-3 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4087611, 1978, A,
  • 6
  • [ 69510-65-2 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4179460, 1979, A,
  • 7
  • [ 70-11-1 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4090025, 1978, A,
[2] Patent: US4090025, 1978, A,
  • 8
  • [ 65346-98-7 ]
  • [ 5086-74-8 ]
Reference: [1] Patent: US4090025, 1978, A,
[2] Patent: US4090025, 1978, A,
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