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[ CAS No. 759-65-9 ] {[proInfo.proName]}

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Chemical Structure| 759-65-9
Chemical Structure| 759-65-9
Structure of 759-65-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 759-65-9 ]

CAS No. :759-65-9 MDL No. :MFCD00009163
Formula : C9H14O5 Boiling Point : -
Linear Structure Formula :- InChI Key :OQOCQBJWOCRPQY-UHFFFAOYSA-N
M.W : 202.20 Pubchem ID :97750
Synonyms :
Chemical Name :Diethyl 2-methyl-3-oxosuccinate

Calculated chemistry of [ 759-65-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.15
TPSA : 69.67 ?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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 6.96 mg/ml ; 0.0344 mol/l
Class : Very soluble
Log S (Ali) : -2.38
Solubility : 0.835 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.23
Solubility : 11.8 mg/ml ; 0.0585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 759-65-9 ]

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

Application In Synthesis of [ 759-65-9 ]

* 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 [ 759-65-9 ]

[ 759-65-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 759-65-9 ]
  • [ 38980-96-0 ]
  • [ 1240313-23-8 ]
  • [ 1240313-25-0 ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate; In ethanol; at 20℃; for 18h; A suspension of sodium ethoxide (940 mg, 13.8 mmol) in ethanol (4.5 ml) was added to a solution of <strong>[38980-96-0]4-(trifluoromethyl)benzamidine hydrochloride</strong> dihydrate (2.79 g, 12.4 mmol) and diethyl oxalpropiolate (2.6 ml, 13.8 mmol) in ethanol (30ml) and the resulting mixture stirred at ambient temperature for 18 hours. The reaction mixture was concentrated under reduced pressure, then dichloromethane was added and the solution dried over magnesium sulphate, filtered and evaporated under redcued pressure. The crude product was purified by chromatography on silica using hexane/ethyl acetate (3:2) as eluent to provide a mixture of 6-ethoxycarbonyl-4-hydroxy- 5-methyl-2-(4-trifluoromethylphenyl)-pyrimidine and 4,6-dihydroxy-6-ethoxycarbonyl-5- methyl-2-(4-trifluoromethylphenyl)-3,4-dihydropyrimidine as a pale brown solid (2.21 g).
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