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[ CAS No. 57595-23-0 ] {[proInfo.proName]}

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Chemical Structure| 57595-23-0
Chemical Structure| 57595-23-0
Structure of 57595-23-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 57595-23-0 ]

CAS No. :57595-23-0 MDL No. :MFCD19707049
Formula : C6H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FCUDJBUBWCJOLK-UHFFFAOYSA-N
M.W : 144.13 Pubchem ID :14666564
Synonyms :

Calculated chemistry of [ 57595-23-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.41
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) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : -0.63
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.44
Solubility : 51.8 mg/ml ; 0.36 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 57.9 mg/ml ; 0.401 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.44
Solubility : 52.2 mg/ml ; 0.362 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 57595-23-0 ]

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

Application In Synthesis of [ 57595-23-0 ]

* 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 [ 57595-23-0 ]

[ 57595-23-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 96-35-5 ]
  • [ 292638-85-8 ]
  • [ 57595-23-0 ]
YieldReaction ConditionsOperation in experiment
24% To a stirred slurry of sodium hydride (2.2 g, 55 mmol) in dry ether (40 mL) at room temperature (rt) was added methyl glycolate (4.5 g, 50 mmol) dropwise. The reaction mixture was stirred for 14 h, then it was concentrated under vacuo. To the solid was added methyl acrylate (5.2 g, 55 mmol) in DMSO (20 mL) at O0C and the mixture was stirred for 15 min, and the cool bath was removed and it was stirred for 45 min. The mixture was poured into 5% H2SO4 (60 mL), and it was extracted with ether (150 mL). The organic layer was dried, concentrated and purified by column chromatography to give 1.7 g (24%) of the title compound. 1H NMR (CDCl3): 4.51-4.40 (m, 2H), 4.03 (q, J = 8.1 Hz, 2H), 3.80 (s, 3H), 3.54 (t, J = 8.1 Hz, IH).
4.5 g (31%) With sodium; In dimethyl sulfoxide; Synthesis of 2,5-dihydro furan 3,4-dicarboxylic acid 2.3 g (0.1 mol) sodium was pulverized under toluene and the solvent was replaced with 75 ml ether. 11 ml (0.1 mol) methylglycolate was added to the mixture under stirring until the evolution of hydrogen gas had ceased. To the dry sodium derivative remaining after destination of the ether, a solution of 10 ml (0.12 mol) distilled methylacrylate in 50 ml DMSO was added while the reaction was kept at 4 C. After 15 minutes the solution was stirred for an additional 30-40 min at room temperature and poured into aqueous H2SO4 at 4 C. and extracted with ether. Washing of the organic layer with a saturated NaCl solution, drying over NaSO4 and removal of the ether was followed by destination under reduced pressure to give 4.5 g (31%) of 4-oxo-tetrahydro furane 3-carboxylic acidmethyl ester.
To a suspension of NaH (185 g, 4.6 mol, 60% weight) in THF (4 L) was charged methyl 2-hydroxyacetate (380 g, 4.2 mol) dropwise at 0 C. After the addition, the reaction mixture was stirred for 30 mm at ambient temperature and then re-cooled to 0 C. A solution of methylacrylate (400 g, 4.64 mol) in DMSO (2 L) was added dropwise over 2 hours at 0 C. The resulting reaction mixture was stirred for 30 mm at 0 C and for 2 h at 20 C. After TLC showed that the start material was consumed completely, the mixture was quenched with 1.5 L of 5% H2S04 (slowly) and extracted with EtOAc (3 L). The combined organic layers were washed with brine (1 L), dried over Na2SO4, filtered and concentrated to afford Methyl 4-oxotetrahydrofuran-3-carboxylate (11) as a liquid. The crude oil was used in the next step without further purification. ?H NMR (CDC13, 400 MHz) : 4.3 5-4.45 (m, 2H), 3.86-3.97 (m, 2H), 3.72 (s, 3H), 3.47 (t, 1H).
To a suspension of NaH (185 g, 4.6 mol, 60 weight) in T HF (4 L) was charged methyl 2-hydroxyacetate (380 g, 4.2 mol) dropwise at 0 . After the addition, the reaction mixture was stirred for 30 min at ambient temperature and then re-cooled to 0 . A solution of methyl acrylate (400 g, 4.64 mol) in DMSO (2 L) was added dropwise over 2 hours at 0 . The resulting reaction mixture was stirred for 30 min at 0 and for 2 h at 20 . After TLC showed that the start material was consumed completely, the mixture was quenched with 1.5 L of 5 H2SO4(slowly) and extracted with EtOAc (3 L) . The combined organic layers were washed with brine (1 L) , dried over Na2SO4, filtered and concentrated to afford Methyl 4-oxotetrahydrofuran-3-carboxylate (11) as a liquid. The crude oil was used in the next step without further purification.1H NMR (CDCl3, 400 MHz) delta: 4.35-4.45 (m, 2H) , 3.86-3.97 (m, 2H) , 3.72 (s, 3H) , 3.47 (t, 1H) .

  • 2
  • [ 57595-23-0 ]
  • [ 62-53-3 ]
  • [ 127956-17-6 ]
  • 4
  • [ 57595-23-0 ]
  • [ 1073-69-4 ]
  • 4-[(4-chloro-phenyl)-hydrazono]-tetrahydro-furan-3-carboxylic acid methyl ester [ No CAS ]
  • 5
  • [ 57595-23-0 ]
  • [ 143-33-9 ]
  • [ 867288-07-1 ]
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