(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol
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(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol
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CAS No:
105812-81-5
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Formula:
C13H18FNO
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Chemical Name:
(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol
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Synonyms:
3-Piperidinemethanol,4-(4-fluorophenyl)-1-methyl-,(3S,4R)-;3-Piperidinemethanol,4-(4-fluorophenyl)-1-methyl-,(3S-trans)-;(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol;(-)-trans-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;Paroxol;(3S,4R)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;(-)-trans-4-(4′-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;[(3S,4R)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl]methanol;trans-(4R,3S)-4-(4-Fluorophenyl)-3-hydroxymethyl-1-methylpiperidine;(-)-Paroxol;trans-Paroxol;((3S,4R)-4-(4-Fluorophenyl)-1-methylpiperidin-3-yl)methanol
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CAS No:
(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol Basic Attributes
223.29
223.29
600-679-9
IDR7471BR7
2933399090
Characteristics
23.5
1.8
white to light yellow crystal powder
1.1±0.1 g/cm3
97-101ºC
300.3°C at 760 mmHg
135.4±27.9 °C
1.518
0.000504mmHg at 25°C
Safety Information
III
9
UN3077
R22;R41;R51/53
S22-S26-S39-S61
Xn:Harmful
P264, P270, P273, P280, P301+P312, P305+P351+P338, P310, P330, P391, P501
H302
|Danger|H302: Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P280, P301+P312, P305+P351+P338, P310, P330, P391, and P501|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P273, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P333+P313, P363, P391, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.|Aggregated GHS information provided by 4 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Aggregated GHS information provided by 7 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol Use and Manufacturing
31.4g of trans-N-methyl-4'-fluorophenyl-3-carbomethoxypiperidine and 100mL of tetrahydrofuran were added into a 500mL round bottom flask with an agitator, a condenser and a thermometer, followed by an addition of 3. 31g of lithium aluminium hydride while maintaining the temperature at 10C and the mixture was agitated. After the reaction was completed, 50mL of distilled water and 30 mL of 10percent sodium hydroxide aqueous solution were slowly added, followed by agitation for 30 minutes. Then, 200mL of ethyl acetate was further added and then the mixture was agitated for another 30 minutes. The organic phase was separated from the aqueous phase and distilled off the solvent and low boiling organic materials. The remainder was recrystallized using a mixed solution of toluene and n-heptane to obtain trans-N-methyl-4'-fluorophenyl-3-hydroxymethylpiperidine (yield: 78.4percent, purity: 99.3percent). Rf= 0.3 (dichloromethane/methanol, 4/1) 'H NMR (CDCl3, (200MHz): 7.18 (t, 2H, J=8.7 Hz); 6.98 (t, 2H, J=8.7 Hz); 3.39 (dd, [1H, ] J=10. 6 Hz, J=2.8 Hz); 3.25~3.14 (m, 2H); 2.93 (d, 1H, J=10.8 Hz); 2.70 (s, 1H) ; 2.31 (s, 3H); 2. 27~2. 21 (m, [1H)] ; 2.09~1.75 (m, 5H)Lithium aluminum hydride (1.8 g, 47.49 mmol) was added to a mixture of tetrahydrofuron (15.0 mL) and toluene (5.0 mL) at 0-5 °C and stirred for 15 min at the same temperature. A solution of (3S, 4R)-3-ethoxycarbonyl-4-(4'-fluorophenyl)-N-methyl piperidine-2, 6-dione 6 (5.0 g, 17.05 mmol) in toluene (15.0 mL) was added slowly for 45-60 min at below 15 °C and the mixture was heated to 60-65 °C for 2 h. The mixture was cooled to 0-5 °C and basified with 10percent sodium hydroxide solution. Water (10.0 mL) was charged to the reaction mixture and then stirred for 20 min. The separated solid was filtered and washed with toluene (2 .x. 15 mL). The solvent was removed under reduced pressure and the crude compound was recrystalized from n-heptane to afford 7 (3.0 g, 80percent) as an white solid. inlMMLBox (c 1, ethanol); IR (cm
Computed Properties
Molecular Weight:223.29
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:223.137242360
Monoisotopic Mass:223.137242360
Topological Polar Surface Area:23.5
Heavy Atom Count:16
Complexity:216
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(3S,4R)-4-(4-Fluorophenyl)-1-methyl-3-piperidinemethanol
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