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[ CAS No. 19012-03-4 ] {[proInfo.proName]}

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Chemical Structure| 19012-03-4
Chemical Structure| 19012-03-4
Structure of 19012-03-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19012-03-4 ]

CAS No. :19012-03-4 MDL No. :MFCD00014570
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :C6H4C2HNCHOCH3 InChI Key :KXYBYRKRRGSZCX-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :87894
Synonyms :

Calculated chemistry of [ 19012-03-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.59
TPSA : 22.0 ?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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.625 mg/ml ; 0.00393 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.47 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.264 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 19012-03-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19012-03-4 ]

* 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 [ 19012-03-4 ]

[ 19012-03-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 19012-03-4 ]
  • [ 10102-94-0 ]
  • [ 25055-65-6 ]
  • [ 25055-66-7 ]
  • N-methyl-2,6-dibromoindole-3-carbaldehyde [ No CAS ]
  • 2
  • [ 5654-97-7 ]
  • [ 19012-03-4 ]
  • 3-(1-methyl-1<i>H</i>-indol-3-ylmethylene)-1,3-dihydro-pyrrolo[2,3-<i>b</i>]pyridin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; at 20℃; General procedure: Various aldehydes (1.0 equiv) were added to stirred solutions of indolin-2-one, 5-chloroindolin-2-one or <strong>[5654-97-7]7-azaoxindole</strong> (1.0equiv) in absolute ethanol. After stirring at room temperature for 5 min NaOEt/EtOH (0.5 mL) was added and the mixture was then stirred at room temperature overnight. The solvent was then removed under vacuum. The residue was washed with saturated sodium chloride solution and then extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and concentrated under vacuum. The solid part was purified by chromatography over silica gel using ethyl acetate/petroleum ether as the eluent to afford desired compounds 1a-1g, 2a, 3a.
  • 3
  • [ 19012-03-4 ]
  • [ 32501-05-6 ]
  • 1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one [ No CAS ]
  • 4
  • [ 19012-03-4 ]
  • [ 658-27-5 ]
  • [ 1219443-82-9 ]
  • 5
  • [ 19012-03-4 ]
  • [ 16732-66-4 ]
  • [ 1219443-93-2 ]
  • 6
  • [ 19012-03-4 ]
  • [ 19012-02-3 ]
  • [ 27664-08-0 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In water; at 60℃; for 12h; General procedure: To a solution of N-methyl-3-acetylindol (1 mmol) and the benzaldehyde derivative (1 mmol) in methanol (10 ml) was added KOH (1 ml from a 50% solution in H2O). The mixture was heated at 60 C for 12 h then evaporated to dryness. The crude was dissolved in ethyl acetate (30 ml) then washed with HCl (1N, 10 ml) and H2O (10 ml), respectively. The organic layer was separated, dried over Na2SO4 and evaporated. The product was purified by chromatography column eluted with hexane:ethyl acetate (8:2) to yield the title compound as a yellow powder.
  • 7
  • [ 19012-03-4 ]
  • [ 1885-32-1 ]
  • C18H15N3O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With iron(III) chloride; In water; at 110℃;Sealed tube; (1016) A 20 mL vial with stir bar was charged with 49 (0.0822 g, 0.55 mmol, 1 eq), 48 (0.0915 g, 0.57 mmol, 1.05 eq), and FeCl3 (0.0444 g, 0.27 mmol, 0.5 eq). Water (1 mL) was added. The vial was closed (screw cap), and the mixture was heated to 110 C. overnight. After cooling to room temperature the mixture was diluted with water. The solids were collected via vacuum filtration. The filter cake was triturated with water followed by MeOH and air dried. 0.06 g (0.21 mmol, 38% yield) of crude 50 was isolated as a solid. Mass spectrum (ESI+): m/z=290 [M+1].
  • 8
  • [ 19012-03-4 ]
  • [ 13214-64-7 ]
  • (4Z)-4-[(1-methyl-1H-indol-3-yl)methylene]-2-(4-methoxyphenyl)-1,3-oxazol-5(4H)-one [ No CAS ]
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