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Chemical Structure| 40191-32-0 Chemical Structure| 40191-32-0
Chemical Structure| 40191-32-0

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CAS No.: 40191-32-0

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Product Details of [ 40191-32-0 ]

CAS No. :40191-32-0
Formula : C6H9ClO2
M.W : 148.59
SMILES Code : O=C(Cl)C1CCOCC1
MDL No. :MFCD06200863
InChI Key :RYGUCYSSMOFTSH-UHFFFAOYSA-N
Pubchem ID :2795505

Safety of [ 40191-32-0 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H312-H314-H332
Precautionary Statements:P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501
Class:8
UN#:3265
Packing Group:Ⅲ

Calculated chemistry of [ 40191-32-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 0
Fraction Csp3 0.83
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 34.92
TPSA ?

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

26.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.7
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

1.08
Log Po/w (WLOGP)?

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

1.18
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.

0.42
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

1.9
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.26

Water Solubility

Log S (ESOL):?

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

-1.38
Solubility 6.26 mg/ml ; 0.0421 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.

-1.22
Solubility 8.87 mg/ml ; 0.0597 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

-1.32
Solubility 7.06 mg/ml ; 0.0475 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.

-6.44 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)

 1.96

Application In Synthesis [ 40191-32-0 ]

* 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 [ 40191-32-0 ]

[ 40191-32-0 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 40191-32-0 ]
  • [ 141095-78-5 ]
  • 2
  • [ 40191-32-0 ]
  • [ 6638-79-5 ]
  • [ 156353-01-4 ]
YieldReaction ConditionsOperation in experiment
94% With 4-methyl-morpholine; In dichloromethane; for 2h; N,O-Dimethylhydroxylamine hydrochloride (1.23 g, 12.7 mmol) and N-methyl morpholine (3.80 mL, 34.5 mmol) were dissolved in DCM (20 mL) and a solution of oxane-4-carbonyl chloride (1.71 g, 11.5 mmol) in DCM (20 mL) was added drop-wise. The reaction mixture was stirred for 2 h, then diluted to 200 mL with DCM, washed with 1 M aq HCl (2*100 mL), 1M aq Na2CO3 (100 mL) and water (100 mL), dried (MgSO4) and concentrated in vacuo to give the crude title compound as a yellow oil (1.87 g, 94%). LCMS (ES+): 174.1 [MH]+.
With 4-methyl-morpholine; In dichloromethane; for 2h; Nu,Omicron-Dimethylhydroxylamine hydrochloride (1.23 g, 12.7 mmol) and N- methylmorpholine (3.80 mL, 34.5 mmol) were dissolved in DCM (20 mL) and a solution of oxane-4-carbonyl chloride (1.71 g, 11.5 mmol) in DCM (20 mL) was added drop- wise. The reaction mixture was stirred for 2 h, then diluted to 200 mL with DCM, washed with 1 M aq HCl (2 x 100 mL), 1M aq Na2C03 (100 mL) and water (100 mL), dried(MgS04) and concentrated in vacuo to give the crude title compound as a yellow oil(1.87 g, 94%). LCMS (ES+): 174.1 (M+H)+.
With 4-methyl-morpholine; In dichloromethane; at 20℃; for 2h; N,O-Dimethylhydroxylamine hydrochloride (1.23 g, 12.7 mmol) and N-methylmorpholine (3.80 mL, 34.5 mmol) were dissolved in DCM (20 mL) and a solution of oxane-4-carbonyl chloride (1.71 g, 11.5 mmol) in DCM (20 mL) was added drop-wise. The reaction mixture was stirred for 2 h, then diluted to 200 mL with DCM, washed with 1 M aq HCl (2*100 mL), 1M aq Na2CO3 (100 mL) and water (100 mL), dried (MgSO4) and concentrated in vacuo to give the crude title compound as a yellow oil (1.87 g, 94%). LCMS (ES+): 174.1 (M+H)+.
  • 3
  • [ 40191-32-0 ]
  • [ 18107-18-1 ]
  • [ 141095-78-5 ]
YieldReaction ConditionsOperation in experiment
Reference Example 5; 2-bromo-1-(tetrahydro-pyran-4-yl)-ethanone; Thionyl chloride (2 mL, 27 mmol) was added to tetrahydro-pyran-4-carboxylic acid (1.1 g, 8.4 mmol) at 10 C. The mixture was warmed to ambient temperature and stirred for 2 h. Excess thionyl chloride was evaporated and the residue co-distilled with toluene to remove the traces of thionyl chloride. The resulting crude acid chloride was dissolved in dry acetonitrile (3 mL) and cooled to 0 C. Trimethylsilyl diazomethane (12.6 mL, 25.3 mmol) was added and the reaction mixture was stirred at ambient temperature for 2 h. It was then cooled to -10 C. and a solution of 15% HBr in acetic acid (2 mL) was added. The mixture was stirred at room temperature for 1 h then quenched with saturated sodium bicarbonate solution and extracted with ether (3×20) mL). The combined ether extracts were washed with brine, dried over anhydrous sodium sulfate and concentrated in vacuo to afford 2-bromo-1-(tetrahydro-pyran-4-yl)-ethanone (620 mg, 35%) as an oil.
3.413 g Tetrahydro-2H-pyran-4-carboxylic acid (3 g, 23.052 mmol) was dissolved in dry DCM (20 mL) and one drop of DMF added. The reaction mixture was cooled to 0C before Oxalyl chloride (2.212 ml, 25.357 mmol) was added dropwise and the reaction mixture stirred at rt under nitrogen for 2 hours. Solvent was removed in vacuo after this time, before the residue was redissolved in DCM (20 mL) and the resulting solution was added dropwise to a solution of Trimethylsilyldiazomethane (20.75 ml, 41.493 mmol) (2M in hexane) at -10C. The reaction mixture was stirred at rt overnight. The reaction mixture was cooled to -10C again after this time before aqueous Hydrobromic acid(2.4 ml, .00 mmol) (48% in water) was added dropwise. The reaction mixture was allowed to stir at rt for 1 h before being diluted with sat. NaHC03 (aq) and brine. The layers were separated and the aqueous extracted a further 2 times with DCM. The combined organics were dried over MgS04, filtered and solvent removed in vacuo to afford crude material as a brown oil. Crude material was purified by column chromatography (normal phase, 50g, Biotage SNAP cartridge KP-Sil, 50mL per min, gradient 0% to 60% EtOAc in n-hexane 10CV) to afford the title compound (3.413 g, 16.48 mmol, 71.5 % yield) as yellow crystals. LCMS (Acquity UPLC CI 8, 2.1 x 50mm, 1.7mm, 0.6mL per min, 40C, gradient 5- 95% MeCN in water (0.1% formic acid) over 1.50min - held for 0.50min). Retention time 1.05min, ES+: 207.40, 209.40 [MH]+. 1H NMR (400 MHz, CDCl3-
  • 4
  • [ 40191-32-0 ]
  • [ 1117-97-1 ]
  • [ 156353-01-4 ]
YieldReaction ConditionsOperation in experiment
1.87 g With 4-methyl-morpholine; In dichloromethane; N,O-Dimethylhydroxylamine hydrochlo Sride (1.23 g, 12.7 mmol) and N-methyl morpholine (3.80 mL, 34.5 mmol) were dissolved in DCM (20 mL) and a solution of oxane-4-carbonyl chloride (1.71 g, 11.5 mmol) in DCM (20 mL) was added drop-wise. The reaction mixture was stirred for 2 h, then diluted to 200 mL with DCM, washed with 1 M aq HC1 (2 x 100 mL), 1M aq a2C03 (100 mL) and water (100 mL), dried (MgSOzi) and concentrated in vacuo to give the crude title compound as a yellow oil (1.87 g, 94%). LCMS (ES+): 174.1 [MH]+.
  • 5
  • [ 186581-53-3 ]
  • [ 40191-32-0 ]
  • [ 141095-78-5 ]
YieldReaction ConditionsOperation in experiment
2 g To a stirred solution of tetrahydro-2H-pyran-4-carboxylic acid (1.5 g, 0.01 mmol) in CH2Cl2 (10 mL) was added oxalyl chloride (1.6 g, 0.01 mmol) and DMF (1 drop) at 0 oC. The reaction mixture was warmed to room temperature and stirred for 2 h. After consumption of acid (monitored by TLC), the mixture was concentrated in vacuo. The crude material was dissolved in ether and cooled to -10 oC. A solution of CH2N2 in ether (20 mL) was added and the reaction mixture was warmed to room temperature and stirred for 16 h. After consumption of the starting material (monitored by TLC), the mixture was concentrated in vacuo. To a stirred solution of the crude material in CH2Cl2 (20 mL) was added a solution of 48% aq HBr (5 mL) at -10 oC. The reaction mixture was warmed to room temperature and stirred for 1 h. After consumption of the starting material (monitored by TLC), the reaction was quenched with a sodium bicarbonate solution (50 mL) and extracted with CH2Cl2 (2 x 50 mL). The combined organic extracts were washed successively with a sodium bicarbonate solution (20 mL) and water (20 mL). The organic layer was dried over sodium sulfate, filtered and concentrated in vacuo to afford 2-bromo-1-(tetrahydro-2H-pyran-4-yl) ethan-1- one (2 g) as a yellow solid. 1H-NMR (DMSO-d6, 500 MHz): delta 4.49 (s, 2H), 3.83 (d, 2H), 3.33 (t, 2H), 2.90-2.80 (m, 1H), 1.80-1.70 (m, 2H), 1.57-1.44 (m, 2H); TLC: 30% EtOAc:hexanes (Rf: 0.7)
  • 6
  • [ 40191-32-0 ]
  • [ 1131912-76-9 ]
 

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