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[ CAS No. 33900-28-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33900-28-6
Chemical Structure| 33900-28-6
Structure of 33900-28-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33900-28-6 ]

CAS No. :33900-28-6 MDL No. :MFCD01075094
Formula : C17H22N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QXLOVPXUZAOKBL-AWEZNQCLSA-N
M.W : 318.37 Pubchem ID :7021503
Synonyms :

Calculated chemistry of [ 33900-28-6 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.41
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 87.52
TPSA : 80.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.148 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (Ali) : -4.14
Solubility : 0.0233 mg/ml ; 0.0000732 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.74
Solubility : 0.00574 mg/ml ; 0.000018 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 33900-28-6 ]

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 [ 33900-28-6 ]

* 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 [ 33900-28-6 ]

[ 33900-28-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 33900-28-6 ]
  • [ 1629658-33-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: caesium carbonate / N,N-dimethyl-formamide; ethyl acetate / 18 h / 0 - 20 °C 2: lithium hydroxide monohydrate / 1,4-dioxane; water; ethyl acetate / 1 h / 20 °C 3: hydrogenchloride / 1,4-dioxane / 0.5 h / 20 °C / Inert atmosphere; Cooling with ice 4: potassium carbonate / 1,4-dioxane; water / 18 h / 0 - 20 °C
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