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[ CAS No. 40191-32-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 40191-32-0
Chemical Structure| 40191-32-0
Structure of 40191-32-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40191-32-0 ]

CAS No. :40191-32-0 MDL No. :MFCD06200863
Formula : C6H9ClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RYGUCYSSMOFTSH-UHFFFAOYSA-N
M.W : 148.59 Pubchem ID :2795505
Synonyms :

Calculated chemistry of [ 40191-32-0 ]      Expand+

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 : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.38
Solubility : 6.26 mg/ml ; 0.0421 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 8.87 mg/ml ; 0.0597 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.32
Solubility : 7.06 mg/ml ; 0.0475 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 40191-32-0 ]

Signal Word:Danger Class:8
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 UN#:3265
Hazard Statements:H302-H312-H314-H332 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 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
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  • [ 141095-78-5 ]
  • 2
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  • [ 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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