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[ CAS No. 615-06-5 ] Methyl 2-Furoylacetate

Cat. No.: A617710
Chemical Structure| 615-06-5
Chemical Structure| 615-06-5
Structure of 615-06-5 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 100mg $17.00 Inquiry Inquiry
97% 250mg $22.00 Inquiry Inquiry
97% 1g $34.00 Inquiry Inquiry
97% 5g $119.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 615-06-5 ]

CAS No. :615-06-5 MDL No. :MFCD03424758
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YGTDKZHHEPVYGJ-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :228584
Synonyms :

Calculated chemistry of [ 615-06-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.8
TPSA : 56.51 Ų

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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 4.47 mg/ml ; 0.0266 mol/l
Class : Very soluble
Log S (Ali) : -1.81
Solubility : 2.62 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.55 mg/ml ; 0.00925 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 615-06-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 615-06-5 ]

* 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 [ 615-06-5 ]

[ 615-06-5 ] Synthesis Path-Downstream   1~12

  • 2
  • [ 615-06-5 ]
  • 3-[2]furyl-2-hydroxyimino-3-oxo-propionic acid methyl ester [ No CAS ]
  • 3
  • [ 79-20-9 ]
  • [ 614-99-3 ]
  • [ 615-06-5 ]
  • 5
  • [ 67-56-1 ]
  • [ 78078-05-4 ]
  • [ 615-06-5 ]
  • 6
  • [ 1192-62-7 ]
  • [ 616-38-6 ]
  • [ 615-06-5 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In toluene; mineral oil; for 5h;Reflux; General procedure: To a solution of ketone (20 mmol) in toluene (80 mL) was added dimethyl carbonate (60 mmol) and NaH (40 mmol, 60%). The reaction mixture was refluxed for 5 h until TLC indicated the total consumption of the ketone. After cooling, the reaction mixture was poured into ice-water (100 mL), acidified with 3 M HCl to pH 2-3 and extracted with EtOAc (100 mL x3). The combined organic layer was dried over Na2SO4 and evaporated under reduced pressure. The residue was purified by flash column chromatography (petroleum ether /EtOAc = 10/1) to afford the desired compound.
  • 7
  • [ 615-06-5 ]
  • [ 160237-44-5 ]
  • C50H60O15Si [ No CAS ]
  • 8
  • [ 615-06-5 ]
  • [ 25290-21-5 ]
  • [ 252366-36-2 ]
  • 3-hydroxy-3-(tetrahydro-furan-2-yl)-propionic acid methyl ester [ No CAS ]
  • 9
  • [ 615-06-5 ]
  • (R)-3-Hydroxy-3-(tetrahydro-furan-2-yl)-propionic acid methyl ester [ No CAS ]
  • (S)-3-Hydroxy-3-(tetrahydro-furan-2-yl)-propionic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 39 Methyl 2-Furanoylacetate beta-ketoester: 20 equivalents, reaction time: 8 hours. Yield: 61 mg, recovery: 66%. The product is the ester compound represented by the following structural formula, and its 1H-NMR (500 MHz, CDCl3) is the same as that of the compound in Example 19.
  • 11
  • [ 615-06-5 ]
  • [ 5396-64-5 ]
  • (4S,5S)-5-(3,4-Dimethoxy-phenyl)-4,5-dihydro-[2,2']bifuranyl-3,4-dicarboxylic acid dimethyl ester [ No CAS ]
  • 12
  • [ 615-06-5 ]
  • [ 153396-63-5 ]
  • [ 573976-79-1 ]
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