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[ CAS No. 1953-54-4 ] {[proInfo.proName]}

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Chemical Structure| 1953-54-4
Chemical Structure| 1953-54-4
Structure of 1953-54-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1953-54-4 ]

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Product Details of [ 1953-54-4 ]

CAS No. :1953-54-4 MDL No. :
Formula : C8H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :LMIQERWZRIFWNZ-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :16054
Synonyms :

Calculated chemistry of [ 1953-54-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.32
TPSA : 36.02 ?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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.39 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.6 mg/ml ; 0.042 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.282 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1953-54-4 ]

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

Application In Synthesis of [ 1953-54-4 ]

* 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 [ 1953-54-4 ]

[ 1953-54-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1953-54-4 ]
  • [ 54737-34-7 ]
  • [ 619-60-3 ]
  • [ 80792-63-8 ]
  • 2
  • [ 619-60-3 ]
  • [ 80792-63-8 ]
  • [ 1953-54-4 ]
  • [ 54737-34-7 ]
  • 3
  • [ 1953-54-4 ]
  • [ 3107-19-5 ]
  • 5-(2,6-dichloro-4-nitro-phenoxy)-1<i>H</i>-indole [ No CAS ]
  • 4
  • [ 1953-54-4 ]
  • [ 417721-36-9 ]
  • [ 417716-31-5 ]
YieldReaction ConditionsOperation in experiment
With 1-methyl-pyrrolidin-2-one; N-ethyl-N,N-diisopropylamine; In ethanol; dimethyl sulfoxide; Example 309 6-Carbamoyl-4-(1H-indol-5-yloxy)-7-methoxyquinoline After mixing 6-carbamoyl-4-chloro-7-methoxyquinoline (2.0 g, 8.4509 mmol), 5-hydroxyindole (1.68 g), diisopropylethylamine (2.2 ml) and N-methylpyrrolidone (2.2 ml), the mixture was heated and stirred at 150° C. for 5 hours. After cooling, the partly solidified reaction mixture was dissolved in dimethylsulfoxide and then adsorbed onto NH silica gel and purified by NH silica gel column chromatography (ethyl acetate-methanol system). The obtained crystals were suspended in ethanol, the suspension was diluted with diethyl ether and hexane, and the crystals were filtered out, washed with diethyl ether:hexane=1:5 and dried by aspiration to obtain the title compound (1.291 g, 3.8698 mmol, 45.79percent) as light yellow crystals. 1H-NMR Spectrum (DMSO-d6) delta (ppm): 4.02 (3H, s), 6.37 (1H, d, J=5.2 Hz), 6.46 (1H, brs), 6.98 (1H, dd, J=2.4 Hz, 8.4 Hz), 7.43-7.45(2H, m), 7.48(1H, s), 7.51(1H, d, J=8.4 Hz), 7.71 (1H, brs), 7.84 (1H, brs), 8.58 (1H, d, J=5.2 Hz), 8.74 (1H, s), 11.29 (1H, s).
  • 5
  • [ 1953-54-4 ]
  • [ 1056934-87-2 ]
  • C20H22N4O3 [ No CAS ]
  • 6
  • [ 1953-54-4 ]
  • [ 7044-92-0 ]
  • 1,4-bis(di(5-hydroxy-1H-indol-3-yl)methyl)-2,5-dimethylbenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With iodine; In acetonitrile; at 20℃; for 0.5h; General procedure: A round-bottomed flask (10 mL) was charged with dialdehyde (1.0 mmol),5-hydroxyindole (0.53 g, 4 mmol), and iodine (0.05 g, 0.2 mmol) in MeCN (5 mL).This mixture was then stirred at room temperature for 0.5 to 8 h. The reactionmixture was treated with aqueous Na2S2O3, andthe solution was extracted with ethyl acetate (3 × 20 mL). The combined organiclayers were dried over MgSO4 and filtered. The solvent wasremoved under reduced pressure, and the residue was subjected to columnchromatography (ethyl acetate/hexane, 1/1), followed by recrystallization
  • 7
  • [ 1953-54-4 ]
  • [ 7072-01-7 ]
  • 1,4-bis(di(5-hydroxy-1H-indol-3-yl)methyl)-2,3,5,6-tetramethylbenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
50% With iodine; In acetonitrile; at 20℃; for 7h; General procedure: A round-bottomed flask (10 mL) was charged with dialdehyde (1.0 mmol),5-hydroxyindole (0.53 g, 4 mmol), and iodine (0.05 g, 0.2 mmol) in MeCN (5 mL).This mixture was then stirred at room temperature for 0.5 to 8 h. The reactionmixture was treated with aqueous Na2S2O3, andthe solution was extracted with ethyl acetate (3 × 20 mL). The combined organiclayers were dried over MgSO4 and filtered. The solvent wasremoved under reduced pressure, and the residue was subjected to columnchromatography (ethyl acetate/hexane, 1/1), followed by recrystallization
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