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[ CAS No. 502-97-6 ] {[proInfo.proName]}

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Chemical Structure| 502-97-6
Chemical Structure| 502-97-6
Structure of 502-97-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 502-97-6 ]

CAS No. :502-97-6 MDL No. :MFCD00081108
Formula : C4H4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RKDVKSZUMVYZHH-UHFFFAOYSA-N
M.W : 116.07 Pubchem ID :65432
Synonyms :

Calculated chemistry of [ 502-97-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 21.8
TPSA : 52.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : -0.16
Log Po/w (WLOGP) : -0.91
Log Po/w (MLOGP) : -0.93
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : -0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.46
Solubility : 40.4 mg/ml ; 0.348 mol/l
Class : Very soluble
Log S (Ali) : -0.49
Solubility : 37.6 mg/ml ; 0.324 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.19
Solubility : 74.4 mg/ml ; 0.641 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 502-97-6 ]

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

Application In Synthesis of [ 502-97-6 ]

* 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 [ 502-97-6 ]

[ 502-97-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 502-97-6 ]
  • [ 98-55-5 ]
  • [ 138-86-3 ]
  • 2
  • [ 502-97-6 ]
  • [ 71-36-3 ]
  • [ 7397-62-8 ]
YieldReaction ConditionsOperation in experiment
stannous octoate; In hexanoic acid; at 135℃; The reaction was performed in a melt of glycolide using 1.5 equivalents of glycolide with 1 eq. of butanol in the presence of 0.001 Eq of tin catalyst (Tin II ethylhexanoate 90% in hexanoic acid). The reactants were then charged into a vial/round bottom reactor containing a stir bar. The reaction vessel was then sealed and flushed with Nitrogen before being dipped in an oil bath maintained at a temperature around 135C. The reaction was then allowed to run overnight with constant stirring. The next day, the flask was removed from the oil bath and 2-3 ml of dry CHC13 was added to the reaction mixture immediately to prevent the solidification of the melt. The compound was then purified by column chromatography using a silica column and 2% isopropanol + 98% CHC13 as the solvent system. The first two fractions contained the compound. The TLC of the fractions was done using a silica TLC plate and developed by charring with PMA. The solvent was then stripped off from the combined fractions 2 and 3 and the compound was dried in high vacuum overnight. The structure was analyzed by proton NMR and C13 NMR.
  • 3
  • [ 79-14-1 ]
  • [ 71-36-3 ]
  • [ 502-97-6 ]
  • [ 7397-62-8 ]
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Technical Information

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[ 502-97-6 ]

Ketones

Chemical Structure| 3041-16-5

[ 3041-16-5 ]

1,4-Dioxan-2-one

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