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[ CAS No. 1340579-27-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1340579-27-2
Chemical Structure| 1340579-27-2
Chemical Structure| 1340579-27-2
Structure of 1340579-27-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1340579-27-2 ]

CAS No. :1340579-27-2 MDL No. :MFCD19620660
Formula : C11H13N3 Boiling Point : -
Linear Structure Formula :- InChI Key :WPUGXXHHVSEYCQ-UHFFFAOYSA-N
M.W : 187.24 Pubchem ID :63962207
Synonyms :

Calculated chemistry of [ 1340579-27-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.3
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.576 mg/ml ; 0.00308 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.45 mg/ml ; 0.00774 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0848 mg/ml ; 0.000453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1340579-27-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1340579-27-2 ]

* 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 [ 1340579-27-2 ]

[ 1340579-27-2 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
93% With palladium 10% on activated carbon; hydrogen In methanol at 20℃; A74 preparation of intermediate 499 General procedure: A mixture of intermediate 497 (800 mg; 3.30 mmol) and Pd/C (10% wt; 176 mg) in MeOH (8.3 mL) was stirred at room temperature under 1 atm. of H2 overnight. The reaction mixture was filtered over celite and the filtrate was evaporated to dryness yielding 700 mg of intermediate 499.
  • 2
  • [ 39478-78-9 ]
  • [ 1340579-27-2 ]
YieldReaction ConditionsOperation in experiment
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In 1,4-dioxane; water at 90℃; for 6h;
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