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[ CAS No. 957204-30-7 ] {[proInfo.proName]}

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Chemical Structure| 957204-30-7
Chemical Structure| 957204-30-7
Structure of 957204-30-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 957204-30-7 ]

CAS No. :957204-30-7 MDL No. :MFCD11045243
Formula : C13H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SXNCTPYZLPTVSQ-UHFFFAOYSA-N
M.W : 235.28 Pubchem ID :53415345
Synonyms :
Chemical Name :tert-Butyl 6-hydroxyindoline-1-carboxylate

Calculated chemistry of [ 957204-30-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.4
TPSA : 49.77 ?2

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.338 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.217 mg/ml ; 0.000923 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.57 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 957204-30-7 ]

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 [ 957204-30-7 ]

* 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 [ 957204-30-7 ]

[ 957204-30-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 957204-30-7 ]
  • [ 135-73-9 ]
  • [ 957204-31-8 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 70.0℃; for 12.0h; <strong>[957204-30-7]1-(tert-Butoxycarbonyl)-6-hydroxyindoline</strong> (400 mg), 2-bromo-4'-phenylacetophenone (515 mg), potassium carbonate (470 mg), and DMF (10 mL) were mixed, and the mixture was stirred at 70C for 12 hours. The reaction mixture was diluted with ethyl acetate (200 mL), and the organic layer was washed with saturated brine. The washed layer was dried over sodium sulfate anhydrate, and solvent was removed by evaporation. The residue was purified by silica gel flash column chromatography (Yamazen Hi-Flash L), to thereby yield the title compound (487 mg). NMR (CDCl3) delta: 1.54(9H,s),3.01(2H,t,J=8.7Hz),3.98(2H,t,J=8.7Hz),5.27(2H,s),6 .56(2H,br s),7.02(1H,d,J=8.3Hz), 7.38-7.43(1H,m), 7.45-7.51(2H,m),7.61-7.65(2H,m), 7.71(2H,d,J=8.5Hz), 8.08(2H,d,J=8.3Hz). MS (ESI) m/z :430 (M+H)+.
  • 2
  • [ 933474-39-6 ]
  • [ 957204-30-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;5%-palladium/activated carbon; In ethanol; for 24.0h; 6-Benzyloxy-1-(tert-butoxycarbonyl)-1H-indole (1.43 g) was dissolved in ethanol (20 mL), and 5% Pd/C was added to the solution. The reaction mixture was subjected to catalytic hydrogenation with stirring for 1 day. The catalyst was removed by filtration, and the filtrate was concentrated. The residue was purified by silica gel flash column chromatography (Yamazen Hi-Flash L), to thereby yield the title compound (1.15 g). NMR (CDCl3) delta: 1.55(9H,s), 2.98(2H,t,J=8.8Hz), 3.97(2H,t,J=8.3Hz),5.20-5.71(1H,m), 6.43(1H,dd,J=8.1,2.2Hz), 6.96(1H,d,J=8.5Hz), 7.55-7.34(1H,m). MS (ESI) m/z : 236 (M+H)+.
  • 3
  • [ 957204-30-7 ]
  • [ 1795-48-8 ]
  • [ 1259448-46-8 ]
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