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Chemical Structure| 134419-59-3 Chemical Structure| 134419-59-3

Structure of 134419-59-3

Chemical Structure| 134419-59-3

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CAS No.: 134419-59-3

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Product Details of [ 134419-59-3 ]

CAS No. :134419-59-3
Formula : C6H12O4S
M.W : 180.22
SMILES Code : CS(=O)(OC1CCOCC1)=O
MDL No. :MFCD11505063
InChI Key :GSEZHCLWHDZJAB-UHFFFAOYSA-N
Pubchem ID :11344352

Safety of [ 134419-59-3 ]

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

Computational Chemistry of [ 134419-59-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 39.98
TPSA ?

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

60.98 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.98
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

0.06
Log Po/w (WLOGP)?

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

1.22
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.

-0.15
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

0.23
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.67

Water Solubility

Log S (ESOL):?

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

-0.86
Solubility 24.7 mg/ml ; 0.137 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.

-0.89
Solubility 23.0 mg/ml ; 0.128 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

-0.83
Solubility 26.7 mg/ml ; 0.148 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.

-7.36 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)

 2.67

Application In Synthesis of [ 134419-59-3 ]

* 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 [ 134419-59-3 ]

[ 134419-59-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 134419-59-3 ]
  • [ 89942-77-8 ]
  • [ 956100-57-5 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate; In acetonitrile; for 20h;Heating / reflux; Methyl <strong>[89942-77-8]3-hydroxy-2-nitrobenzoate</strong> (95 g, 0.52 mol), tetrahydro-2H-pyran-4-yl methanesulfonate (234 g, 1.3 mol) and K2CO3 (358 g, 2.6 mol) was suspend in MeCN (2 L). The mixture was heated at reflux for 20 h. TLC (petroleum ether: ethyl acetate = 1:1) showed the reaction was complete. The mixture was filtered; the filtrate was concentrated in vacuo. The residue was purified by chromatography (petroleum ether: ethyl acetate=10:1 , 5:1 , 2:1) to give the title compound (200 g 100%) as a yellow oil.
  • 2
  • [ 134419-59-3 ]
  • [ 5932-27-4 ]
  • [ 1342905-27-4 ]
YieldReaction ConditionsOperation in experiment
19% With caesium carbonate; In N,N-dimethyl-formamide; at 80℃; A vial was charged with <strong>[5932-27-4]ethyl-1H-pyrazole-3-carboxylate</strong> (3.74 g, 26.7 mmol), the crude methanesulfonic acid tetrahydro-pyran-4-yl ester (29.4 mmol), Cs2CO3 (17.4 g, 53.4 mmol), and DMF (100 mL). The reaction mixture was heated to 80° C. and stirred overnight. The reaction was then partitioned between CH2Cl2 (250 mL) and water (250 mL), and the organic layer was washed with water (5*250 mL), dried over Na2SO4, filtered, and concentrated under reduced pressure. The crude product containing 2 regioisomers was purified via flash chromatography on silica gel (95:5-50:50 hexanes:EtOAc) and the later eluting isomer was isolated. This was purified on silica gel a second time (85:15-60:40 hexanes:EtOAc) to give the pure desired product (1.14 g, 19percent).
  • 3
  • [ 134419-59-3 ]
  • [ 1086391-06-1 ]
  • methyl 3-bromo-1-(tetrahydro-2H-pyran-4-yl)-1H-indazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% In N,N-dimethyl-formamide; at 80℃; for 12h; To a solution of <strong>[1086391-06-1]methyl 3-bromo-1H-indazole-5-carboxylate</strong> (2.0 g,7.8 mmol)and5 Cs2C03 (5.1 g,15.7 mmol)in DMF (10 mL)was added tetrahydro-2H-pyran-4-ylmethanesulfonate (2.1 g,11.7 mmol). The reaction was heated to 80 C for 12 h. After coolingto room temperature,the reaction was concentrated in vacuo. EtOAc (80 mL)was added andwashed with water (100 mL x 3),brine (100 mL). The organic layer was dried over anhydrousNa2S04,filtered and concentrated in vacuo. The crude residue was purified by silica gel10 chromatography (petroleum ether/EtOAc = 10:1)to give the title compound (400 mg,15%)as ayellow solid. 1H NMR (400 MHz,DMSO-d6)8 8.39 (s,1H),8.12- 8.09 (m,1H),7.47 (d,J =8.8 Hz,1H),4.67- 4.59 (m,1H),4.20- 4.16 (m,2H),3.97 (s,3H),3.67- 3.55 (m,2H),2.47-2.36 (m,2H),2.00- 1.96 (m,2H).
  • 4
  • [ 134419-59-3 ]
  • [ 58236-70-7 ]
  • 5-bromo-3-chloro-2-((tetrahydro-2H-pyran-4-yl)oxy)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 100.0℃; for 18.0h; Step2: 5-Bromo-3-chloro-2-((tetrahydro-2H-pyran-4-yl)oxy)pyridine[254][255]Potassium carbonate (2.0 eq.) was added to a solution of tetrahydro-2H-pyran-4-yl methanesulfonate (1.2 eq.) and 5-bromo-3-chloropyridine-1-ol (1.0 eq.) in N,N-dimethylformamide (0.2 M). The reaction mixture was stirred at 100 for 18 h. The reaction mixture was allowed to reach room temperature, diluted with ethyl acetate and washed with water. The organic layer was washed with brine, dried over magnesium sulfate, filtered and concentrated. The resultant residue was purified by flash column chromatography on silica gel to afford 5-bromo-3-chloro-2-((tetrahydro-2H-pyran-4-yl) oxy) pyridine.
  • 5
  • [ 134419-59-3 ]
  • [ 35344-95-7 ]
  • 1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
37.33% With caesium carbonate; In N,N-dimethyl-formamide; at 60℃; for 16h; To the stirred solution of tetrahydropyran-4-yl methanesulfonate 17-2 (675.22 mg, 3.75 mmol) in DMF (5 rnL) were added cesium carbonate (3.05 g, 9.37 mmol) and IH-<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong> 17-1 (300 mg, 3.12 mmol). The reaction mixture was heated at 60C for 16 hours and was then quenched with cold water. The organic layer was extracted with ethyl acetate, washed with saturated solution of sodium bicarbonate, dried over sodium sulfate and concentrated under reduced pressure to afford crude which was purified by column chromatography to afford l-tetrahydropyran-4- yl<strong>[35344-95-7]pyrazole-4-carbaldehyde</strong> 17-3 (210 mg, 1.17 mmol, 37.33% yield) as gummy solid. LC MS:ES+ 181.1.
 

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