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Chemical Structure| 68524-30-1 Chemical Structure| 68524-30-1

Structure of 68524-30-1

Chemical Structure| 68524-30-1

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CAS No.: 68524-30-1

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Product Citations

Product Citations

Schmitt, Timothy ; Pester, Christian W ;

Abstract: Utilizing visible wavelength photons to drive chemical transformations in photocatalysis has become increasingly popular due to the promise of sustainability, safety, and modularity. Heterogeneous photocatalysis further allows for simplified separation and reuse of photocatalysts from reaction systems. Described herein is a proof-of-concept for a heterogeneous catalysis platform based on an Eosin Y photocatalyst network (EY-gel) formed by an autocatalyzed thiol-ene crosslinking reaction. The Eosin Y photocatalyst is modified with an acrylate handle, allowing for both catalysis of and participation in the thiol-ene crosslinking reaction, thus incorporating the catalyst into the gel framework. The produced EY-gel takes the form of micron-sized spherical particles due to the use of a relative non-solvent for the gel components during the crosslinking reaction, allowing for collection through simple filtration. The EY-gel is shown to be effective for the synthesis of the narcolepsy drug Modafinil via the oxidation of 2-[(diphenylmethyl)thio]acetamide, and also shows modest recyclability over multiple use cycles.

Keywords: eosin y ; modafinil ; thiol-ene ; visible light ; photocatalysis ; heterogeneous catalysis

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Alternative Products

Product Details of [ 68524-30-1 ]

CAS No. :68524-30-1
Formula : C15H15NOS
M.W : 257.35
SMILES Code : O=C(N)CSC(C1=CC=CC=C1)C2=CC=CC=C2
MDL No. :MFCD00876107
InChI Key :HCRQRIFRHGPWBH-UHFFFAOYSA-N
Pubchem ID :9965017

Safety of [ 68524-30-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H315-H318-H335-H411
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501
Class:9
UN#:3077
Packing Group:Ⅲ

Computational Chemistry of [ 68524-30-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 18
Num. arom. heavy atoms 12
Fraction Csp3 0.13
Num. rotatable bonds 5
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 76.01
TPSA ?

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

68.39 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.82
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

3.01
Log Po/w (WLOGP)?

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

2.67
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.

3.0
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

3.17
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.73

Water Solubility

Log S (ESOL):?

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

-3.5
Solubility 0.0823 mg/ml ; 0.00032 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-4.11
Solubility 0.0199 mg/ml ; 0.0000775 mol/l
Class?

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

Moderately 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

-5.07
Solubility 0.00219 mg/ml ; 0.00000849 mol/l
Class?

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

Moderately 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.

-5.73 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

 0.0
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

0.0 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<0.0
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)

 2.63

Application In Synthesis of [ 68524-30-1 ]

* 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 [ 68524-30-1 ]

[ 68524-30-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 68524-30-1 ]
  • [ 112111-43-0 ]
  • [ 63547-24-0 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 2; [0292] In this Example, the modafinil intermediate benzhydrylthioacetamide was oxidized on a commercial scale to produce modafinil according to the processes described herein.[0293] First, benzhydrylthioacetamide (100 g; MW = 257.35, 1.0 eq.) was charged to a reaction chamber. The reaction chamber was purged with about 5 psig N2 and vented through chemical scrubber. Approximately 155 kg of methanol (1.50-1.67 kg/kg benzhydrylthioacetamide) was then charged to the reaction chamber. The temperature of the reaction chamber was adjusted to about 30C-40C and the resulting mixture was agitated at about 70-90 RPM.[ 0294 ] Next, approximately 0.70 kg of acetic acid (0.68-0.72 kg/kg benzhydrylthioacetamide) was charged to the reaction chamber. The resulting mixture was then stirred for about 15 minutes, and the temperature was maintained at about 30C-40C.[ 0295 ] To the benzhydrylthioacetamide/methanol/acetic acid mixture was then added approximately 0.472 kg of 30% hydrogen peroxide (0.448-0.496 kg/kg benzhydrylthioacetamide) at a rate of about 1-2 kg/min. The resulting mixture was then heated to and maintained at about 38C- 43C and stirred for about 24 hours.[ 0296 ] After about 24 hours, the reaction mixture was cooled to about 20C-30C and the reaction chamber was pressurized to about 3-7 psig with N2 and vented through a chemical scrubber. The reaction mixture was further cooled to about 0"C-5C and stirred for about 2 hours. The reaction mixture was then charged to an N2-purged centrifuge (<7% O2 content). The centrifuge was cycled on low speed until the centrifuge basket was less than 3/4 full with the crude modafinil product (-15 minutes). The centrifuge load was washed with about 113 liters of cool methanol, and the crude modafinil cake was deliquored at high speed centrifugation for about 15-30 minutes.[0297] The white- to off-white crude modafinil product (-85.2 kg) was then loaded onto a TeflonO-lined tray and dried at about 60C-70C for at least about 6 hours (6-24 hours). After drying, a 5-10 gram sample was analyzed by HPLC. The results are illustrated in Table 8, below: <n="43"/>Table 8
  • 2
  • [ 68524-30-1 ]
  • [ 112111-43-0 ]
  • [ 63547-24-0 ]
  • Modafinil sulfone [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 2; [0292] In this Example, the modafinil intermediate benzhydrylthioacetamide was oxidized on a commercial scale to produce modafinil according to the processes described herein.[0293] First, benzhydrylthioacetamide (100 g; MW = 257.35, 1.0 eq.) was charged to a reaction chamber. The reaction chamber was purged with about 5 psig N2 and vented through chemical scrubber. Approximately 155 kg of methanol (1.50-1.67 kg/kg benzhydrylthioacetamide) was then charged to the reaction chamber. The temperature of the reaction chamber was adjusted to about 30C-40C and the resulting mixture was agitated at about 70-90 RPM.[ 0294 ] Next, approximately 0.70 kg of acetic acid (0.68-0.72 kg/kg benzhydrylthioacetamide) was charged to the reaction chamber. The resulting mixture was then stirred for about 15 minutes, and the temperature was maintained at about 30C-40C.[ 0295 ] To the benzhydrylthioacetamide/methanol/acetic acid mixture was then added approximately 0.472 kg of 30% hydrogen peroxide (0.448-0.496 kg/kg benzhydrylthioacetamide) at a rate of about 1-2 kg/min. The resulting mixture was then heated to and maintained at about 38C- 43C and stirred for about 24 hours.[ 0296 ] After about 24 hours, the reaction mixture was cooled to about 20C-30C and the reaction chamber was pressurized to about 3-7 psig with N2 and vented through a chemical scrubber. The reaction mixture was further cooled to about 0"C-5C and stirred for about 2 hours. The reaction mixture was then charged to an N2-purged centrifuge (<7% O2 content). The centrifuge was cycled on low speed until the centrifuge basket was less than 3/4 full with the crude modafinil product (-15 minutes). The centrifuge load was washed with about 113 liters of cool methanol, and the crude modafinil cake was deliquored at high speed centrifugation for about 15-30 minutes.[0297] The white- to off-white crude modafinil product (-85.2 kg) was then loaded onto a TeflonO-lined tray and dried at about 60C-70C for at least about 6 hours (6-24 hours). After drying, a 5-10 gram sample was analyzed by HPLC. The results are illustrated in Table 8, below: <n="43"/>Table 8
 

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