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[ CAS No. 236406-55-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 236406-55-6
Chemical Structure| 236406-55-6
Chemical Structure| 236406-55-6
Structure of 236406-55-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 236406-55-6 ]

CAS No. :236406-55-6 MDL No. :MFCD09834803
Formula : C12H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HWLNKJXLGQVMJH-UHFFFAOYSA-N
M.W : 226.32 Pubchem ID :23282935
Synonyms :

Calculated chemistry of [ 236406-55-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.55
TPSA : 41.57 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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.38 mg/ml ; 0.0194 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 6.77 mg/ml ; 0.0299 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.79 mg/ml ; 0.00789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 236406-55-6 ]

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 [ 236406-55-6 ]

* 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.

  • Downstream synthetic route of [ 236406-55-6 ]

[ 236406-55-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 236406-55-6 ]
  • [ 1628830-21-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere 2: hydrogenchloride / 1,4-dioxane; methanol / 1 h / 20 °C 3: triethylamine / butan-1-ol / 1 h / 140 °C / Sealed tube; Microwave irradiation 4: trifluoroacetic acid / 16 h / 20 °C
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