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[ CAS No. 108-97-4 ] 4H-Pyran-4-one

Cat. No.: A120439
Chemical Structure| 108-97-4
Chemical Structure| 108-97-4
Structure of 108-97-4 * Storage: Inert atmosphere,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 250mg $24.00 Inquiry Inquiry
95% 1g $66.00 Inquiry Inquiry
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* Storage: Inert atmosphere,Room Temperature

* Shipping: Normal

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Product Details of [ 108-97-4 ]

CAS No. :108-97-4 MDL No. :MFCD00006576
Formula : C5H4O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CVQUWLDCFXOXEN-UHFFFAOYSA-N
M.W : 96.08 Pubchem ID :7968
Synonyms :

Calculated chemistry of [ 108-97-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.98
TPSA : 30.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -0.6
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 6.77 mg/ml ; 0.0705 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 45.9 mg/ml ; 0.478 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.85
Solubility : 1.36 mg/ml ; 0.0142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 108-97-4 ]

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

Application In Synthesis of [ 108-97-4 ]

* 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 [ 108-97-4 ]

[ 108-97-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 499-05-8 ]
  • [ 108-97-4 ]
  • 2
  • [ 108-97-4 ]
  • [ 36725-28-7 ]
  • [ 113118-40-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; ammonium hydroxide; In water; EXAMPLE 16 (R)-5-Methyl-6-[4-(4-oxo-1,4-dihydropyridin-1-yl)phenyl]-4,5-dihydro-3(2H)-pyridazinone A mixture of (R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-3(2H)-pyridazinone (100 mg), 4H-pyran-4-one (52 mg) and hydrochloric acid (0.1N, 1 ml) in water (1.3 ml) was stirred under reflux under nitrogen for 3 hours. Aqueous ammonia (880, 0.01 ml) was added to the cooled reaction mixture to afford the title compound which was collected, washed with water and dried, 91 mg, m.p. 257-8 C. (softens 120 C.), [alpha]D25 =-369.5 (1.07% in dimethylformamide).
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