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[ CAS No. 22502-03-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22502-03-0
Chemical Structure| 22502-03-0
Structure of 22502-03-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22502-03-0 ]

CAS No. :22502-03-0 MDL No. :MFCD00009648
Formula : C7H12O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PLHCSZRZWOWUBW-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :89734
Synonyms :
Chemical Name :2-Methoxyethyl 3-oxobutanoate

Calculated chemistry of [ 22502-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.33
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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : -0.26
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 85.4 mg/ml ; 0.533 mol/l
Class : Very soluble
Log S (Ali) : -0.39
Solubility : 65.9 mg/ml ; 0.411 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.24
Solubility : 9.3 mg/ml ; 0.0581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 22502-03-0 ]

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

Application In Synthesis of [ 22502-03-0 ]

* 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 [ 22502-03-0 ]

[ 22502-03-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 22502-03-0 ]
  • [ 99-61-6 ]
  • [ 39562-22-6 ]
  • 2
  • [ 22502-03-0 ]
  • [ 99-61-6 ]
  • [ 100-09-4 ]
  • [ 39562-22-6 ]
YieldReaction ConditionsOperation in experiment
91% With dimethyl amine; In ethanol; isopropyl alcohol; a) 200 kg of 2-methoxyethyl acetoacetate and 185.1 kg of 3-nitrobenzaldehyde are suspended in 800 l of isopropanol. Then 5.65 kg of p-anisic acid and 5.05 kg of 33percent dimethylamine in ethanol are added, heating for about 30' at about 35° C. to obtain a solution. The reaction mixture is left to cool at 20/25° C. and then it is cooled for about 12 hours with running water and for a further 24 hours at about 0° C. with brine, then is centrifuged, washing with isopropanol. After drying, 327 kg of 2-methoxyethyl 2-(3-nitrobenzylidene) acetoacetate are obtained, in an about 91percent yield.
  • 3
  • [ 17115-51-4 ]
  • [ 22502-03-0 ]
  • [ 2646-91-5 ]
  • 2-methoxyethyl 5-methyl-7-(2,3-difluorophenyl)-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylate-1,1-dioxide [ No CAS ]
  • 4
  • [ 17115-51-4 ]
  • [ 22502-03-0 ]
  • [ 85070-48-0 ]
  • 2-methoxyethyl 5-methyl-7-(2-fluoro-3-chlorophenyl)-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylate-1,1-dioxide [ No CAS ]
  • 5
  • [ 120-72-9 ]
  • [ 22502-03-0 ]
  • [ 621-63-6 ]
  • C17H19NO4 [ No CAS ]
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