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[ CAS No. 609-09-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 609-09-6
Chemical Structure| 609-09-6
Structure of 609-09-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 609-09-6 ]

CAS No. :609-09-6 MDL No. :MFCD00009121
Formula : C7H10O5 Boiling Point : No data available
Linear Structure Formula :CH3CH2OOCCOCOOCH2CH3 InChI Key :DBKKFIIYQGGHJO-UHFFFAOYSA-N
M.W : 174.15 Pubchem ID :69105
Synonyms :
Chemical Name :Diethyl 2-oxomalonate

Calculated chemistry of [ 609-09-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.53
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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : 0.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 27.5 mg/ml ; 0.158 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 5.89 mg/ml ; 0.0338 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.79
Solubility : 28.4 mg/ml ; 0.163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 609-09-6 ]

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

Application In Synthesis of [ 609-09-6 ]

* 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 [ 609-09-6 ]

[ 609-09-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2369-29-1 ]
  • [ 609-09-6 ]
  • [ 219485-13-9 ]
  • [ 219485-14-0 ]
YieldReaction ConditionsOperation in experiment
In ethanol; for 5h;Reflux; Step 2: Compound 9-12 (0.35 g, 2.43 mmol) and diethyl ketomalonate (0.39 mL, 2.55 mmol) were mixed in EtOH (7 mL). The resulting solution was heated to reflux for 5 h. The mixture was cooled to room temperature and concentrated. The residue was purified by column chromatography (silica gel, eluted with 5% EtOAc/hexanes, 20% EtOAc/hexanes, 30% EtOAc/hexanes) to give the desired compound 9-13 and 9-14.
  • 2
  • [ 1124-16-9 ]
  • [ 609-09-6 ]
  • [ 1174844-27-9 ]
YieldReaction ConditionsOperation in experiment
Step 2:To a solution of diethyl 2-oxobutanedione (176 g, 0.94 mol) in toluene (2 L) was added 3 -methyl- l-(l-methylethyl)-lH-pyrazol-5 -amine (82.5 g, 0.59 mol), and the mixture stirred at 62 °C, overnight. After cooling to room temperature, the mixture was concentrated in vacuo and the crude residue dissolved into acetic acid (1.5 L). The mixture was heated at reflux for 2 h. After cooling to room temperature, the mixture was concentrated in vacuo to afford a solid residue, which was recrystallized from DCM to afford the desired product as a yellow colored solid. The collected solid was suspended in ethanol (1510 niL) and THF (216 mL) followed by addition of 3N NaOH (334 mL) and the reaction mixture was stirred at 40 °C for 40 min. The mixture was concentrated in vacuo to remove the volatiles and the aqueous phase acidified using IN HC1. The resulting precipitate was collected by filtration and dried under high vacuum to give the title compound, 3-methyl-l-(l-methylethyl)-6-oxo-6,7-dihydro-lH-pyrazolo[3,4-?]pyridine-4- carboxylic acid, as 51.38 g. LCMS E-S (?+?) = 236.1. 1H NMR (400 MHz, DMSO-d6) ? ppm 1.35 (d, J=6.8 Hz, 6 H), 2.41 (s, 3H), 4.84-4.91 (m, 1H), 6.64 (s, 1H). Carboxylic acid proton not observed.
  • 3
  • [ 175711-83-8 ]
  • [ 609-09-6 ]
  • diethyl [2-(4-chloro-2-fluorophenyl)-2-oxoethyl](hydroxy)malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
at 130℃; for 24h; Into a 100-mL round-bottom flask, was placed <strong>[175711-83-8]1-(4-chloro-2-fluorophenyl)ethan-1-one</strong> (10 g,57.94 mmol, 1.00 equiv) and 1,3-diethyl 2-oxopropanedioate (15 mL). The resulting solutionwas stirred for 24 hours at 130C. The resulting mixture was concentrated under vacuum. This resulted in 24 g (crude) of 1 ,3-diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2- hydroxypropanedioate as a black oil which was used without further purification.
  • 4
  • [ 108-24-7 ]
  • [ 16395-58-7 ]
  • [ 609-09-6 ]
  • diethyl α-acetoxy-α-[1-acetyl-L-prolylamino]malonate [ No CAS ]
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