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Chemical Structure| 617-55-0 Chemical Structure| 617-55-0

Structure of 617-55-0

Chemical Structure| 617-55-0

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CAS No.: 617-55-0

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Product Details of [ 617-55-0 ]

CAS No. :617-55-0
Formula : C6H10O5
M.W : 162.14
SMILES Code : C([C@@H](O)CC(=O)OC)(=O)OC
MDL No. :MFCD00066215
InChI Key :YSEKNCXYRGKTBJ-BYPYZUCNSA-N
Pubchem ID :10285815

Safety of [ 617-55-0 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H226-H317-H318
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P272-P280-P303+P361+P353-P305+P351+P338+P310-P333+P313-P370+P378-P403+P235-P501
Class:3
UN#:1993
Packing Group:Ⅲ

Computational Chemistry of [ 617-55-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 0
Fraction Csp3 0.67
Num. rotatable bonds 5
Num. H-bond acceptors 5.0
Num. H-bond donors 1.0
Molar Refractivity 34.69
TPSA ?

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

72.83 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.3
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

-0.68
Log Po/w (WLOGP)?

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

-0.92
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.

-0.58
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

-0.29
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.24

Water Solubility

Log S (ESOL):?

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

-0.09
Solubility 133.0 mg/ml ; 0.819 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.

-0.37
Solubility 68.4 mg/ml ; 0.422 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

0.1
Solubility 204.0 mg/ml ; 1.26 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.

-7.77 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

1.0 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)

 2.57

Application In Synthesis of [ 617-55-0 ]

* 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 [ 617-55-0 ]

[ 617-55-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 25007-54-9 ]
  • [ 617-55-0 ]
  • [ 70681-41-3 ]
  • 2
  • [ 617-55-0 ]
  • [ 3068-00-6 ]
  • [ 52079-23-9 ]
  • [ 497-23-4 ]
  • [ 88246-12-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogen; In Dimethyl ether; at 56 - 110℃; under 120012.0 Torr; for 0.5 - 2h;Product distribution / selectivity; HYDROGENATION OF DIMETHYL MALATE:; The following conditions were used Hydrogen pressure 0,1, 10 and 30 bar Substrate 0,4 and 1,5 mol% Catalyst CuMn AI203, particle size 90-180 um Samples are taken at regular intervals after the substrate feed is started. Experiment 1: This was performed according to the procedure described above in Materials, Equipment and Activation Procedure. The reaction temperature was 56C, Hydrogen pressure was 10bar, DME pressure was 150bar, substrate concentration in solution was 0.4 mol%, and 10G of catalyst were used. The following results were obtained: Time on DM L DE BT HGB H-THF HGB equiv Selectivity stream area% area% 5 67.5 0.22 15.16 0.14 15.86 0.1 31.02 95.4% 13 58.4 0.09 21.45 0.27 18.29 0.07 39.74 95.5% 20 63.1 0.15 19.8 0.37 15.6 0.07 35.4 95.9% 30 67.8 0.07 18.2 0.58 12.39 0.06 30.59 95.0% 60 76.5 0.04 15 0.48 7.22 0.04 22.22 94.6% DM = dimethyl malate L = 2 (5H)-Furanone DE = 3,4-dihydroxy methyl butyrate ester BT = butanetriol HGB = 3-hydroxy-gammabutyrolactone (produced by in-situ cyclisation of 3,4-dihydroxy methyl butyrate ester) H-THF = hydroxy-THF Notes: HGB EQUIVALENT = area%"HGB"+ area%"Dihydroxy ester" (as hydroxy ester can be cyclise to HGB) SELECTIVITY DEFINED AS (AREA% USEFUL PRODUCTS) / (AREA % OF ALL PRODUCTS) HGB (S) was obtained in 97.9% ee Experiment 2: This was performed according to the procedure described above in Materials, Equipment and Activation Procedure. The reaction temperature was 110C, Hydrogen pressure was 10bar, DME pressure was 150bar, substrate concentration in solution was 1.5 mol%, and 5.9g of catalyst were used. The following results were obtained : Time on DM L DE BT HGB H-THF HGB equiv Selectivity stream area% area% 5 64.1 0.55 18.22 1.6 15.3 33.52 93.4% 15 72.6 0.24 15.38 0.9 10 0.1 25.38 92.6% 30 77.6 0.16 13.3 0.5 7.8 0.1 21.1 94.2% Note: HGB (S) obtained in 98.8% ee Conclusion: These experiments illustrate high selectivity for HGB in the hydrogenation of dimethyl malate EXPERIMENT-MEOH removal and the effect on the conversion of LDMM to HGB Experiment 3: This was performed according to the procedure described above in Materials, Equipment and Activation Procedure. The reaction temperature was 80C, Hydrogen pressure was 10bar, DME pressure was 150bar, substrate concentration in solution was 0.4 mol%, and 87g of catalyst were used. After 2 hours on stream, the product was found to contain 39.8 area% starting material and 51.5 area% HGB-EQUIVALENT (as defined in Example 1). The product was formed with 85.5% selectivity. The collected product from this experiment, after depressurisation and removal of Methanol, was used as the feed for another hydrogenation, under otherwise identical conditions. The following results were obtained. Time on DM area% L DE BT HGB HGB Selectivity stream equiv area% 50 14.7 5.3 15.2 8 47.4 62.6 73.4% 60 18. 8 4.4 14. 8 11.7 45.5 60.3 74.3% 75 21.15 3.7 21.1 11.5 43.2 64. 3 81.5% 90 13. 4 7. 1 5.5 59.1 66.2 76.4% 105 26.7 3.4 17.5 8.7 40.6 58. 1 79.3% 120 25.6 2.3 17.7 9.5 42 59.7 80. 2% Conclusions : When the reaction products from one incomplete hydrogenation are depressurised and Methanol removed by evaporation, then re-hydrogenated the conversion is increased FROM-50% TO-60%, and the selectivity remains approximately constant.
 

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