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[ CAS No. 324769-07-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 324769-07-5
Chemical Structure| 324769-07-5
Chemical Structure| 324769-07-5
Structure of 324769-07-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 324769-07-5 ]

CAS No. :324769-07-5 MDL No. :MFCD07367729
Formula : C12H21NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GJZHXLNQQNAXNW-UHFFFAOYSA-N
M.W : 227.30 Pubchem ID :22495585
Synonyms :

Calculated chemistry of [ 324769-07-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.41
TPSA : 46.61 Ų

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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.56 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (Ali) : -2.12
Solubility : 1.73 mg/ml ; 0.00763 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 2.48 mg/ml ; 0.0109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 324769-07-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 324769-07-5 ]

* 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 [ 324769-07-5 ]

[ 324769-07-5 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 324769-07-5 ]
  • [ 85068-29-7 ]
  • [ 1003843-71-7 ]
YieldReaction ConditionsOperation in experiment
76% 9). Synthesis of 4-(3,5-bis-trifluoromethyl-benzylamino)-2-ethyl-piperidine-1- carboxylic acid tert-butyl ester; A solution of 2-ethyl-4-oxo-piperidine-1 -carboxylic acid tert-butyl ester (1 g, 4.4 mmol), 3,5-bis(trifluoromethyl)benzylamine (1.4g, 4.84 mmol), titanium isopropoxide (catalytic, 3 drops) in 7.5 mL of methanol and 7.5 mL of dichloroethane are stirred with NaBH4 (183 mg, 4.84 mmol) at room temperature for 6 hours under nitrogen atmosphere. The reaction is quenched by addition of saturated aqueous ammonium chloride and filtered, and the cake is washed with ethyl acetate. The mixture is extracted with ethyl acetate (2 X 5OmL). The organic layer is washed with brine, dried over anhydrous sodium sulfate, and then concentration give 1.7 g (76%) of 4-(3,5-bis-trifluoromethyl-benzylamino)-2-ethyl- piperidine-1 -carboxylic acid tert-butyl ester; ESI-MS m/z: 455 [M+1]+, Retention time 1.75 min (condition A).
  • 2
  • [ 324769-07-5 ]
  • [ 106-40-1 ]
  • 4-(4-bromo-phenylamino)-2-ethyl-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
12). Synthesis of 4-(4-bromo-phenylamino)-2-ethyl-piperidine-1-carboxylic acid tert- butyl ester; A mixture of <strong>[324769-07-5]2-ethyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester</strong> (114 mg, 0.5 mmol), p-bromoaniline (95 mg, 0.55 mmol), sodium triacetoxyborohydride (111 mg, 0.525 mmol) and acetic acid (34 mu L, 0.6 mmol) in 1 ,2-dichloroethane (0.8 mL) is stirred at room temperature for 5 hours. To the mixture is added sodium triacetoxyborohydride (111 mg, 0.525 mmol). Then, the mixture is stirred at room temperature for 20 hours. The mixture is basified with aq. 1N sodium hydroxide solution until pH 10, then extracted with 1 ,2- dichloroethane. The organic layer is concentrated under reduced pressure. The residue is purified by silica gel column chromatography (eluent: ethyl acetate / n-hexane = 1/4) to give 93 rng of 4-(4-brornupsilon-muiieiiotayiamino)-2-ethyi-piperidine-1-carboxylic acid tert-butyl ester; ESI- MS m/z: 383 [M+1]+, Retention time 2.18 min (condition A).
  • 3
  • [ 324769-07-5 ]
  • [ 108-91-8 ]
  • 4-cyclohexylamino-2-ethyl-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
13). Synthesis of 4-cyclohexylamino-2-ethyl-piperidine-1-carboxylic acid tert-butyl ester; A mixture of <strong>[324769-07-5]2-ethyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester</strong> (114 mg, 0.5 mmol), cyclohexylamine (63 mu L, 0.55 mmol), sodium triacetoxyborohydride (111 mg, 0.525 mmol) and acetic acid (34 mu L, 0.6 mmol) in 1 ,2-dichloroethane (0.8 ml.) is stirred at room temperature for 5 hours. To the mixture is added sodium triacetoxyborohydride (111 mg, 0.525 mmol). Then, the mixture is stirred at room temperature for 20 hours. The mixture is basified with aq. 1N sodium hydroxide solution until pH 10, then extracted with 1 ,2- dichloroethane. The organic layer is concentrated under reduced pressure. The residue is purified by silica gel column chromatography (eluent: methanol / dichloromethane = 1/10) to give 124 mg of 4-cyclohexylamino-2-ethyl-piperidine-1-carboxylic acid tert-butyl ester; ESI- MS m/z: 311 [M+1] Retention time 1.63 min (condition A).
  • 5
  • [ 324769-07-5 ]
  • [ 1462950-52-2 ]
  • 6
  • [ 324769-07-5 ]
  • [ 1462950-49-7 ]
  • 7
  • [ 37595-74-7 ]
  • [ 324769-07-5 ]
  • [ 1462950-50-0 ]
YieldReaction ConditionsOperation in experiment
870 mg Method 2 2-Methylpropan-2-yl 4-[4-amino-3-(propan-2-yloxy)phenyl]-2-ethylpiperidine-1-carboxylate 0.89 ml of diisopropylamine is introduced into 5 ml of THF. After cooling to -78 C., 2.45 ml of 2.5 M n-BuLi in hexane are added and the mixture is stirred for 15 minutes at -78 C. A solution of 1 g of <strong>[324769-07-5]1-boc-2-ethylpiperidin-4-one</strong> in solution in 10 ml of THF is added dropwise. The reaction medium is stirred for 15 minutes at -78 C. and then N-phenylbis(trifluoromethanesulfonimide) in solution in 15 ml of THF is added. The reaction medium is brought back to ambient temperature and stirred for 16 hours at this temperature. The mixture is poured into 15 ml of a saturated aqueous sodium bicarbonate solution and then extracted with ethyl acetate, dried over magnesium sulfate, filtered and concentrated under reduced pressure. Purification is carried out by flash chromatography on silica gel (40-63 mum), elution being carried out with a dichloromethane/methanol (98/2) mixture. 870 mg of 2-methylpropan-2-yl 6-ethyl-4-[(trifluoromethyl)sulfonyl]oxy}-3.6-dihydropyridine-1(2H)-carboxylate are obtained in the form of a pale yellow oil.
870 mg 0.89 ml of diisopropylamine is introduced into 5 ml of THF. After cooling to -78C, 2.45 ml of 2.5 M n-BuLi in hexane are added and the mixture is stirred for 15 minutes at -78 C. A solution of 1 g of 1 -boc-2-ethylpiperidin-4-one in solution in 10 ml of THF is added dropwise. The reaction medium is stirred for 15 minutes at -78C and then N-phenylbis(trifluoromethanesulfonimide) in solution in 15 ml of THF is added. The reaction medium is brought back to ambient temperature and stirred for 16 hours at this temperature. The mixture is poured into 15 ml of a saturated aqueous sodium bicarbonate solution and then extracted with ethyl acetate, dried over magnesium sulfate, filtered and concentrated under reduced pressure. Purification is carried out by flash chromatography on silica gel (40-63 muetaiota), elution being carried out with a dichloromethane/methanol (98/2) mixture. 870 mg of 2-methylpropan-2-yl 6-ethyl-4-[(trifluoromethyl)sulfonyl]oxy}-3.6- dihydropyridine-1 (2H)-carboxylate are obtained in the form of a pale yellow oil.
  • 8
  • [ 324769-07-5 ]
  • benzyl 4-benzyl-2-ethylpiperidine-1-carboxylate [ No CAS ]
  • 9
  • [ 324769-07-5 ]
  • 1-(4-benzyl-2-ethylpiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one [ No CAS ]
  • 10
  • [ 324769-07-5 ]
  • benzyl 4-benzyl-2-ethylpiperidine-1-carboxylate [ No CAS ]
  • 11
  • [ 324769-07-5 ]
  • 1-(4-benzyl-2-ethylpiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one [ No CAS ]
  • 12
  • [ 324769-07-5 ]
  • cis-4-benzyl-2-ethylpiperidine [ No CAS ]
  • 13
  • [ 324769-07-5 ]
  • trans-4-benzyl-2-ethylpiperidine [ No CAS ]
  • 14
  • [ 324769-07-5 ]
  • trans-4-benzyl-2-ethylpiperidine [ No CAS ]
  • 15
  • [ 324769-07-5 ]
  • [ 1449-46-3 ]
  • C19H27NO2 [ No CAS ]
  • 16
  • [ 324769-07-5 ]
  • [ 1779-49-3 ]
  • tert-butyl 2-ethyl-4-methylenepiperidine-1-carboxylate [ No CAS ]
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