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[ CAS No. 589-18-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 589-18-4
Chemical Structure| 589-18-4
Structure of 589-18-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 589-18-4 ]

CAS No. :589-18-4 MDL No. :MFCD00004664
Formula : C8H10O Boiling Point : No data available
Linear Structure Formula :- InChI Key :KMTDMTZBNYGUNX-UHFFFAOYSA-N
M.W : 122.16 Pubchem ID :11505
Synonyms :

Calculated chemistry of [ 589-18-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 20.23 ?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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.17 mg/ml ; 0.00955 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 2.96 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.331 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 589-18-4 ]

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

Application In Synthesis of [ 589-18-4 ]

* 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 [ 589-18-4 ]

[ 589-18-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 851786-15-7 ]
  • [ 589-18-4 ]
  • [ 1356240-97-5 ]
YieldReaction ConditionsOperation in experiment
61% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h; A typical synthetic procedure is as follows. 1,7-dibromo perylene diimide (1, 77 mg, 0.1 mmol) was dissolved into 5 mL of dimethylformamide (DMF). To which alkyl alcohol (R-OH, 0.5 mmol) and potassium carbonate (K2CO3, 70 mg, 0.5 mmol) were added. The resulted mixture was then allowed reacted under 80C for 1-4 hours. The reaction mixture was then powered into 15 mL water and the red solid was then re-dissolved in 20 mL dichloromethane (DCM) and washed with 1N hydrochloric acid and then water each for 3 times. Then, DCM layer was dried over Na2SO4. After removal of DCM, the residue was applied to chromatography with CH2Cl2/ethyl acetate (100:0-100:2) as eluents to afford the desired products 4.
  • 3
  • [ 589-18-4 ]
  • [ 4214-79-3 ]
  • 1-(4-methylbenzyl)-5-chloropyridin-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With 4-Methylbenzyl bromide; at 130℃; for 12h;Green chemistry; <strong>[4214-79-3]2-hydroxy-5-chloropyridine</strong> (0.259 g, 2 mmol), 4-methylbenzyl alcohol(2.4 mmol, 1.2 equiv.) And 4-methylbenzyl bromide (0.0559 ml, 20 molpercent)were added successively to a tubular reactor,, Sealed directly in air, and thenheated to 130 ° C for 12 h undersolvent-freeconditions.After the TLC monitoring reaction was complete, the product was purified by column chromatography and the yield was91percent.
  • 4
  • [ 589-18-4 ]
  • [ 19832-98-5 ]
  • (E)-4-methyl-2-(4-methylbenzylidene)-3,4-dihydronaphthalen-1(2H)-one [ No CAS ]
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