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[ CAS No. 491-38-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 491-38-3
Chemical Structure| 491-38-3
Structure of 491-38-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 491-38-3 ]

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Product Details of [ 491-38-3 ]

CAS No. :491-38-3 MDL No. :MFCD00024064
Formula : C9H6O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OTAFHZMPRISVEM-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :10286
Synonyms :
Chemical Name :4H-Chromen-4-one

Calculated chemistry of [ 491-38-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.48
TPSA : 30.21 ?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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.753 mg/ml ; 0.00515 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 3.52 mg/ml ; 0.0241 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0377 mg/ml ; 0.000258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 491-38-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 491-38-3 ]

* 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 [ 491-38-3 ]

[ 491-38-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 491-38-3 ]
  • [ 61348-47-8 ]
  • 2
  • [ 491-38-3 ]
  • [ 61348-48-9 ]
  • [ 61348-47-8 ]
  • 3
  • [ 67-56-1 ]
  • [ 491-38-3 ]
  • [ 61348-47-8 ]
  • [ 61348-46-7 ]
  • [ 86176-53-6 ]
  • 4
  • [ 491-38-3 ]
  • [ 61348-48-9 ]
  • [ 61348-47-8 ]
  • [ 61348-46-7 ]
  • [ 86176-53-6 ]
  • 5
  • [ 491-38-3 ]
  • [ 61348-48-9 ]
  • [ 61348-47-8 ]
  • [ 61348-46-7 ]
  • [ 86176-53-6 ]
  • [ 86176-46-7 ]
  • 8
  • [ 491-38-3 ]
  • [ 28710-97-6 ]
  • [ 1354628-34-4 ]
  • 9
  • [ 491-38-3 ]
  • [ 108-86-1 ]
  • [ 525-82-6 ]
  • [ 574-12-9 ]
  • 10
  • [ 491-38-3 ]
  • [ 144649-99-0 ]
  • [ 1393533-80-6 ]
  • 11
  • [ 491-38-3 ]
  • [ 2305-79-5 ]
  • 2-(4,5,6,7-tetrahydro-1H-indazol-1-yl)-4H-chromen-4-one [ No CAS ]
  • 13
  • [ 491-38-3 ]
  • [ 574-12-9 ]
  • 14
  • [ 491-38-3 ]
  • [ 13380-67-1 ]
  • C19H12BrNO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; benzoic acid; silver(I) triflimide; In neat (no solvent); at 80℃; for 6.5h; At room temperature, chromone (0.2 mmol), N-ethylmaleimide (0.5 mmol), [Ru (p-cymene) Cl2] 2 (2.5mol%), AgNTf2 ( 10mol%), benzoic acid (0.8equiv.). Warm to 80 C and stir. TLC tracking detection reaction. After 6.5 hours, the reaction was stopped. Water and ethyl acetate were added to the reaction system, the organic layer was separated, and the aqueous layer was washed three times with ethyl acetate. All organic layers were combined, dried over anhydrous sodium sulfate, concentrated, and separated by column chromatography (40% ethyl acetate petroleum ether solution) to obtain the product 70.8mg, yield 89%
  • 15
  • [ 13959-34-7 ]
  • [ 491-38-3 ]
  • 2-(2-(4-methylpyridin-2-yl)ethyl)chroman-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With 1,4-dihydropyridine; diphenyl hydrogen phosphate; 5,6-bis(5-methoxythiophen-2-yl)pyrazine-2,3-dicarbonitrile; In acetonitrile; at -78 - 25℃; for 8.0h;Schlenk technique; Inert atmosphere; Irradiation; Green chemistry; General procedure: Take a dry 25 mL schlenk tube and add 87.6 mg (0.6 mmol) chromone I-1, 42.0 mg (0.4 mmol) vinylpyridine II-1, DPZ (2.8 mg, 0.008 mmol), diphenyl phosphate (20 mg, 0.08 mmol), 1,4-dihydropyridine (HZE, 182 mg, 0.72 mmol), then add 8 mL of toluene, cap the bottle, and degas with a vacuum pump at no higher than -78C 2-3 times, 5-10 minutes each time, pass in argon gas for protection, then place it at 25, irradiate it with a 3 W blue light with a wavelength of 410-510 nm at a distance of about 3 cm from the schlenk tube, and react for 8 hours. After the reaction is over, column chromatography (petroleum ether/ethyl acetate = 10~2:1, volume ratio), rotary evaporation and concentration, vacuum drying (drying at 25C for 1 hour) to obtain 83.0 mg of yellow oil 2- The yield of (2-(pyridin-2-yl)ethyl)chroman-4-one III-1 was 82%.
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