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Chemical Structure| 2399-48-6 Chemical Structure| 2399-48-6

Structure of 2399-48-6

Chemical Structure| 2399-48-6

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CAS No.: 2399-48-6

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Product Details of [ 2399-48-6 ]

CAS No. :2399-48-6
Formula : C8H12O3
M.W : 156.18
SMILES Code : C=CC(OCC1CCCO1)=O
MDL No. :MFCD00014516
InChI Key :YNXCGLKMOXLBOD-UHFFFAOYSA-N
Pubchem ID :94232

Safety of [ 2399-48-6 ]

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

Computational Chemistry of [ 2399-48-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 0
Fraction Csp3 0.62
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 40.35
TPSA ?

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

35.53 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.23
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

1.11
Log Po/w (WLOGP)?

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

0.89
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

1.59
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.28

Water Solubility

Log S (ESOL):?

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

-1.24
Solubility 8.91 mg/ml ; 0.0571 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.

-1.45
Solubility 5.55 mg/ml ; 0.0355 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

-1.02
Solubility 14.7 mg/ml ; 0.0944 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

 Yes
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.

-6.46 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)

 2.65

Application In Synthesis of [ 2399-48-6 ]

* 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 [ 2399-48-6 ]

[ 2399-48-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2399-48-6 ]
  • [ 4711-95-9 ]
  • [ 119692-59-0 ]
YieldReaction ConditionsOperation in experiment
70.4% With tetrabutoxytitanium; 4-methylisopropylbenzene; 4-methoxy-phenol; at 89 - 102℃; under 30.003 Torr; 100.0 g (purity: 93.7%, 0.64 mol in terms of purity) of 14 BDMGE, 150.1 g (0.96 mol) of tetrahydrofurfuryl acrylate were placed in a 500 ml four-necked flask equipped with a distillation apparatus, a thermometer, , P-cymene (200.0 g) and MEHQ (0.03 g) were added to prepare a raw material mixture solution (total 450.1 g). The moisture content of the raw material mixture liquid was measured with a Karl Fischer moisture meter to be 547 ppm, and the total amount of moisture contained was 0.25 g (0.014 mol). TBT (4.4 g, 0.013 mol) was added to the above raw material mixture, and the temperature was raised with stirring while reducing the pressure to 40 hPa, while p-cymene and tetrahydrofurfuryl alcohol to be produced were distilled out of the reaction system , And the transesterification reaction was carried out at a reaction solution temperature of 89 to 102 C. The temperature of the distillation gas was 69 to 78 C. Finally, 196.6 g of the fraction was withdrawn in 11 hours to terminate the reaction, and 252.2 g of a reaction solution containing 4 HBAGE (43.2 wt%) was obtained. The purity-converted quantitative yield of 4HBAGE is 84.9%, and the molar ratio of the total amount of moisture in this reaction system is 1.1 times the TBT used. 140.0 g of water and 100.0 g of additional p-cymene were added to the above reaction solution, heated to 60 C. under normal pressure and stirring, and heated and hydrolyzed at 60 C. for 1 hour as it was. The reaction solution was cooled and suction filtered using a filter equipped with Celite to remove insoluble catalyst. The filtrate was separated into an organic layer and an aqueous layer. The organic layer containing 4 HBAGE was concentrated under reduced pressure using a rotary evaporator to obtain 124.0 g of 4 HBAGE crude product (purity 88.2%). The purity-converted quantitative yield of 4 HBAGE was 85.2%, and the titanium content derived from TBT used as a catalyst was 2 ppm or less. 50.0 g of the above 4 HBAGE crude product (124.0 g) was fractionated, 0.08 g of CBC was added thereto, and purification was carried out by simple distillation under reduced pressure. As a result, high purity 4 HBAGE (purity 96.6%) 37.7 g. The purity-converted quantitative yield of 4 HBAGE is 70.4% in terms of the consistent yield from the transesterification reaction. Conditions at the time of fractional distillation were 0.4 to 0.5 hPa for the degree of vacuum, 97 to 112 C. for the bottom liquid temperature, 89 to 91 C. for the distillation gas temperature and 30 to 30 hours for the distillation time Min. No polymer was observed in the distillation residue and in the distillation system.
 

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