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[ CAS No. 615-79-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 615-79-2
Chemical Structure| 615-79-2
Structure of 615-79-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 615-79-2 ]

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Product Details of [ 615-79-2 ]

CAS No. :615-79-2 MDL No. :MFCD00009124
Formula : C7H10O4 Boiling Point : No data available
Linear Structure Formula :CH3COCH2COCOOC2H5 InChI Key :OYQVQWIASIXXRT-UHFFFAOYSA-N
M.W : 158.15 Pubchem ID :69208
Synonyms :

Calculated chemistry of [ 615-79-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.45
TPSA : 60.44 ?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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.1
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 0.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.63
Solubility : 37.1 mg/ml ; 0.235 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 14.1 mg/ml ; 0.0894 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.04
Solubility : 14.5 mg/ml ; 0.0916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 615-79-2 ]

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

Application In Synthesis of [ 615-79-2 ]

* 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 [ 615-79-2 ]

[ 615-79-2 ] Synthesis Path-Downstream   1~11

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  • [ 330803-41-3 ]
  • [ 330803-40-2 ]
YieldReaction ConditionsOperation in experiment
66%; 7% 2.2 Ethyl 5-methyl-1-(2-naphthyl)-1H-pyrazole-3-carboxylate; [Show Image] Ethyl acetopyruvate (544 mg, 3.44 mmol) was added over a suspension of the starting hydrazine (670 mg, 3.44 mmol) in AcOH (5 mL). The resulting suspension was refluxed for 1 h, then it was allowed to cool to r.t. and diluted with CH2Cl2 (15 mL). The organic phase was successively washed with H2O (2x20 mL), with NaOH ac. 10% (1x20 mL) and again with H2O (1x20 mL). The organic phase was dried over Na2SO4 anh., filtered and concentrated to dryness. The residue was purified by flash column chromatography in silica gel (15-41% AcOEt/hexane), to yield 68 mg of isomer a (Rf= 0.8 (20% AcOEt/hexane), orange solid, 7% yield) and 640 mg of isomer b (Rf= 0.6 (20% AcOEt/hexane), organge solid, 66% yield) NMR-1H isomer b (CDCl3, 250 MHz, delta): 7.95-7.84 (m, 4H, ArH); 7.60-7.51 (m, 3H, ArH); 6.78 (s, 1H, ArH); 4.43 (c, J = 7.1 Hz, 2H, CH2); 2.38 (s, 3H, CH3); 1.40 (t, J = 7.1 Hz, 3H, CH3). NMR-1H isomer a (CDCl3, 250 MHz, delta): 7.91-7.85 (m, 4H, ArH); 7.53-7.48 (m, 3H, ArH); 6.86 (s, 1H, ArH); 4.22 (c, J = 7.1 Hz, 2H, CH2); 2.39 (s, 3H, CH3); 1.20 (t, J = 7.1 Hz, 3H, CH3).
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  • [ 89977-05-9 ]
YieldReaction ConditionsOperation in experiment
85% To a solution of 136 mg NaOEt in 2 mL EtOH is added 330 mg of 3-amino-3-imino-propanoic ethyl ester hydrochloride at room temperature. A total of 310 mg of ethyl 2,4-dioxopentanoate is added next. The reaction mixture is heated to reflux for 2 h. Then, 1.6 g of 20% NaOH aq. solution is added under reflux, the mixture is refluxed for another 1 h. It is cooled to room temperature, the reaction mixture is adjusted to pH = 5-6. The product is precipitated as solid. It is collected by filtration and washed with 2 mL water twice. A total of 327 mg (yield 85.0%) of the desired product is obtained after being dried at 60C in vacuum oven. ?H NMR (400 MHz, D20 with NaOD): 8 6.45 (s, 1H), 2.24 (s, 3H); ?3C NMR (100 MHz, D20 with NaOD): 8 177.11, 173.73, 157.99, 156.92, 150.84, 111.45, 111.12, 22.66; MS (m/z+1): 197.1.
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  • [ 91558-58-6 ]
YieldReaction ConditionsOperation in experiment
90.2% With sodium ethanolate; In ethanol; at 20℃; for 2h;Reflux; To a solution of 0.29 g of NaOEt in 4.0 mL of EtCH is added 0.7 g of 3-amino-3-imino-propanoic ethyl ester hydrochloride at room temperature, followed by addition of 0.66 g of 2,4-dioxo- pentanoic acid ethyl ester. The reaction mixture is heated to reflux for 2 h. Ethanol is removed by evaporator at 50C, and then 10 mL of water and 10 mL of ethyl acetate are added and stirred for 10 mm. The aqueous phase is then discarded and the organic phase is washed with 10 mL of water. A total of 0.95 g (yield 90.2%) of the desired product (Compound 3) is obtained after the organic phase being concentrated to dryness. ?H NMR (400 MHz, D20 with NaCD): 8 6.49 (s, 1H), 6.38 (br, 2H), 4.33 (q, 2H, i=7.2 Hz), 4.29 (q, 2H, i=7.2 Hz), 2.40 (s, 3H), 1.37 (t, 3H, i=7.2 Hz), 1.33 (t, 3H,i=7.2 Hz); ?3C NMR (100 MHz, D20 with NaCD): 8 168.38, 166.26, 163.05, 158.08, 145.27, 111.23, 100.42, 61.74, 61.34, 24,54, 14.09, 13.99; MS (m/z+1): 253.37.
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  • C23H22N4O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; at 120℃; To a solution of compound 23 (0.60 g, 2.51 mmol, 1.00 eq) in AcOH (10.0 mL) was added compound 1A (594 mg, 3.76 mmol, 531 mL, 1.50 eq) and compound 1B (500 mg, 3.76 mmol, 1.50 eq). The mixture was stirred at 120 C for 12 hours. LCMS showed compound 23 was consumed and a main peak with the desired mass was detected. The mixture was concentrated under vacuum to give the crude product which was purified by reversed-phase C18 column chromatography (0.1% formic acid, 0-25% MeCN in water) to give compound 23_1 (0.10 g, 90.7 mmol, 3.62% yield, 42.3% purity) as a brown solid. LCMS: product RT = 0.858 min, m/z = 467.0 (M+1)+.
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  • [ 141459-53-2 ]
  • C15H21N3O2 [ No CAS ]
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