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Chemical Structure| 615-79-2 Chemical Structure| 615-79-2

Structure of 615-79-2

Chemical Structure| 615-79-2

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CAS No.: 615-79-2

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Product Details of [ 615-79-2 ]

CAS No. :615-79-2
Formula : C7H10O4
M.W : 158.15
SMILES Code : CC(CC(C(OCC)=O)=O)=O
MDL No. :MFCD00009124
InChI Key :OYQVQWIASIXXRT-UHFFFAOYSA-N
Pubchem ID :69208

Safety of [ 615-79-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 615-79-2 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

60.44 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.1
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

0.22
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.1
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

-0.31
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.77
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.38

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-0.63
Solubility 37.1 mg/ml ; 0.235 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.05
Solubility 14.1 mg/ml ; 0.0894 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.04
Solubility 14.5 mg/ml ; 0.0916 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-7.11 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.68

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

  • 1
  • [ 7803-49-8 ]
  • [ 615-79-2 ]
  • [ 3405-77-4 ]
  • [ 4857-42-5 ]
  • 2
  • [ 615-79-2 ]
  • [ 62254-74-4 ]
  • 3
  • [ 2243-58-5 ]
  • [ 615-79-2 ]
  • [ 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).
  • 4
  • [ 615-79-2 ]
  • [ 658-27-5 ]
  • [ 1344661-39-7 ]
  • 5
  • [ 615-79-2 ]
  • [ 658-27-5 ]
  • [ 1226167-76-5 ]
  • 7
  • [ 57508-48-2 ]
  • [ 615-79-2 ]
  • [ 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.
  • 8
  • [ 57508-48-2 ]
  • [ 615-79-2 ]
  • [ 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.
  • 9
  • [ 615-79-2 ]
  • [ 7149-75-9 ]
  • [ 2043-61-0 ]
  • [ 512177-10-5 ]
  • 10
  • [ 27913-96-8 ]
  • [ 934-22-5 ]
  • [ 615-79-2 ]
  • 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)+.
  • 11
  • [ 615-79-2 ]
  • [ 141459-53-2 ]
  • C15H21N3O2 [ No CAS ]
 

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