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[ CAS No. 1802326-66-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1802326-66-4
Chemical Structure| 1802326-66-4
Structure of 1802326-66-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1802326-66-4 ]

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Product Details of [ 1802326-66-4 ]

CAS No. :1802326-66-4 MDL No. :MFCD29924732
Formula : C17H17ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MWDVCHRYCKXEBY-LBPRGKRZSA-N
M.W : 316.78 Pubchem ID :2548547
Synonyms :

Calculated chemistry of [ 1802326-66-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.36
TPSA : 58.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.68
Solubility : 0.0662 mg/ml ; 0.000209 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.0348 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.35
Solubility : 0.000141 mg/ml ; 0.000000445 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.34

Safety of [ 1802326-66-4 ]

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 [ 1802326-66-4 ]

* 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 [ 1802326-66-4 ]

[ 1802326-66-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1802326-80-2 ]
  • [ 1802326-66-4 ]
YieldReaction ConditionsOperation in experiment
44% With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; for 1h;
  • 2
  • [ 2627-86-3 ]
  • [ 1802326-66-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C / Inert atmosphere 2: hydrogenchloride / dichloromethane; 1,4-dioxane / 20 °C / Inert atmosphere 3: triethylamine / dichloromethane / 20 °C / Inert atmosphere
Multi-step reaction with 4 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine / dichloromethane / 20 °C / Inert atmosphere 2: hydrogenchloride / dichloromethane; 1,4-dioxane / 20 °C / Inert atmosphere 3: triethylamine / dichloromethane / 20 °C / Inert atmosphere 4: hydrogen; palladium 10% on activated carbon / ethanol / 1 h / 20 °C
  • 3
  • [ 1287264-24-7 ]
  • [ 1802326-66-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrogenchloride / dichloromethane; 1,4-dioxane / 20 °C / Inert atmosphere 2: triethylamine / dichloromethane / 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1: hydrogenchloride / dichloromethane; 1,4-dioxane / 20 °C / Inert atmosphere 2: triethylamine / dichloromethane / 20 °C / Inert atmosphere 3: hydrogen; palladium 10% on activated carbon / ethanol / 1 h / 20 °C
  • 4
  • [ 877614-96-5 ]
  • [ 1802326-66-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 20 °C / Inert atmosphere 2: hydrogen; palladium 10% on activated carbon / ethanol / 1 h / 20 °C
  • 5
  • [ 877614-96-5 ]
  • [ 618-46-2 ]
  • [ 1802326-66-4 ]
YieldReaction ConditionsOperation in experiment
83% With triethylamine In dichloromethane at 20℃; Inert atmosphere;
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