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[ CAS No. 145513-91-3 ] {[proInfo.proName]}

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Chemical Structure| 145513-91-3
Chemical Structure| 145513-91-3
Structure of 145513-91-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 145513-91-3 ]

CAS No. :145513-91-3 MDL No. :MFCD09842285
Formula : C9H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CQYBNXGHMBNGCG-BIIVOSGPSA-N
M.W : 169.22 Pubchem ID :7129538
Synonyms :

Calculated chemistry of [ 145513-91-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.64
TPSA : 49.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : -1.01
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.19
Solubility : 110.0 mg/ml ; 0.65 mol/l
Class : Very soluble
Log S (Ali) : 0.46
Solubility : 489.0 mg/ml ; 2.89 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.83
Solubility : 25.3 mg/ml ; 0.149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 145513-91-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 145513-91-3 ]

* 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 [ 145513-91-3 ]

[ 145513-91-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 98167-06-7 ]
  • [ 145513-91-3 ]
YieldReaction ConditionsOperation in experiment
60.3% With 8 % Pd/C; hydrogen In ethanol at 55 - 65℃; Autoclave; 6 Example 6: (2R) -hydrohydroindole-2-carboxylic acid (Formula IXB) In a 1 L autoclave,(R) -indoline-2-carboxylic acid (0.3 mol, 49.0 g)And ethanolol 600mL,Further, 4.9 g of 8% wet palladium on carbon,Mechanical agitation.Through the nitrogen replacement air 3 times,And then hydrogen gas replacement nitrogen 3 times,Replace the kettle when the pressure is 0.5Mpa.Upon completion, continue to hydrogen to 4.0Mpa,Set the heating temperature at 60 ,Maintaining the temperature of the reaction system at 55 to 65 ° C,TLC (developing solvent: chloroform: methanol: triethylamine = 6: 4: 1, ninhydrin)Tracking to the raw point of the reaction is complete. Discharge hydrogen,The hydrogen was replaced with nitrogen three times. Discharge,Filter, take the filtrate under reduced pressure,A crude solid was obtained as a white solid.Finally, recrystallization from ethanol,Pure white solid 30.6g, the yield of 60.3%Purity 97.3% (HPLC)
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