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[ CAS No. 1198-97-6 ] {[proInfo.proName]}

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Chemical Structure| 1198-97-6
Chemical Structure| 1198-97-6
Structure of 1198-97-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1198-97-6 ]

CAS No. :1198-97-6 MDL No. :MFCD01687226
Formula : C10H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :HOJZEMQCQRPLQQ-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :121397
Synonyms :
Chemical Name :4-Phenyl-2-pyrrolidone

Calculated chemistry of [ 1198-97-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.63
TPSA : 29.1 ?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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.72 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 10.2 mg/ml ; 0.0631 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.101 mg/ml ; 0.000624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1198-97-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1198-97-6 ]

* 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 [ 1198-97-6 ]

[ 1198-97-6 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 77519-55-2 ]
  • [ 1198-97-6 ]
YieldReaction ConditionsOperation in experiment
100% In toluene; for 5h;Reflux; General procedure: A suspension of carboxylic acid in toluene was heated to reflux for 5 h. After cooling to roomtemperature, the solvent was evaporated and the pure product was obtained. 1H- and 13C-NMR datafor the compounds ()-2a-c [42], are identical with those described in the literature.
  • 2
  • [ 52450-32-5 ]
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  • 3
  • [ 1078-21-3 ]
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  • 4
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  • [ 1078-21-3 ]
  • 7
  • [ 1198-97-6 ]
  • [ 368-39-8 ]
  • [ 22349-33-3 ]
  • 8
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  • [ 42340-98-7 ]
  • [ 916345-91-0 ]
  • 9
  • [ 1198-97-6 ]
  • [ 96-34-4 ]
  • [ 68497-63-2 ]
YieldReaction ConditionsOperation in experiment
84% the effect of different organic solvents on the reaction yield:9.6 g (0.06 mol) of 4-phenyl-2-pyrrolidone was dissolved in 100 mL of an organic solvent, and the organic solventIn the case of Table 1, the temperature was lowered to the inner temperature of -10 C, and 13.5 g (0.12 mol) of potassium t-butoxide was added in portions, to continue stirring 2h, cooling to the internal temperature -10 ,A solution of 13.0 g (0.12 mol) of methyl chloroacetate was added dropwise and the reaction was continued at -10 to 0 C2h, the reaction was completed, 160 mL of ethyl acetate, 65 mL of saturated ammonium chloride / 65 mL of water were added, stirred and the layers were stirred,2 ethyl acetate extraction 2 times, the organic layer, saturated ammonium chloride 40mL × 2 washed 2 times, 40mL washed 1, 8g anhydrous magnesium sulfate dryDried for 30 min, filtered to give a pale yellow oil, 4-phenyl-2-pyrrolidone-1-acetate,
In tetrahydrofuran; water; mineral oil; (a) Methyl 2-oxo-4-phenylpyrrolidineacetate A total of 8.4 g. of 57% sodium hydride dispersion in mineral oil is washed successively with 200 ml. portions of toluene to remove the mineral oil. The residual sodium hydride is suspended in 600 ml. of tetrahydrofuran and the suspension is treated portionwise, with stirring, with 32.8 g. of <strong>[1198-97-6]4-phenyl-2-pyrrolidinone</strong> (C.A. 53:4253 g.). Upon completion of the addition, the stirred mixture is heated in the range of 35-65 C. from one to three hours (monitoring hydrogen evolution), followed by the dropwise addition of 21.8 g. of methyl chloroacetate. After stirring for about 16 hours at 55-65 C. to insure completeness of reaction, the mixture is cooled and evaporated at reduced pressure. The residue is mixed with 200 ml. of water and extracted twice with 200 ml. portions of ether. The combined ether extract is dried, evaporated and fractionated at reduced pressure. Methyl 2-oxo-4-phenyl-1-pyrrolidineacetate is obtained as an oil, b.p. 158-159 C./0.15 mm.
  • 12
  • [ 1198-97-6 ]
  • [ 106-96-7 ]
  • [ 137518-26-4 ]
  • 15
  • [ 34687-03-1 ]
  • [ 1198-97-6 ]
YieldReaction ConditionsOperation in experiment
l-fer￡-Butoxvcarbonvl-3-phenvl-pvrrolidine; A solution of 4-nitro-3"phenyl-butyric acid methyl ester (4.02 g, 18 mmol) and Raney-Nickel (6 ml, slurry in water) in methanol (30 ml) was stirred under hydrogen atmosphere for 3 hours. After filtration using celite and removal of the solvent under reduced pressure, residue was partitioned between water and ethyl acetate. The organic layer was washed with water and brine, and then dried over sodium sulfate. The solvents were removed under reduced pressure, and the residue was dissolved in toluene (50 ml) and the resulting solution was refluxed for 6 hours. Removal of the204 <n="206"/>solvent afforded crude 4-phenyl-pyrrolidin-2-one. A solution of crude 4-phenyl-pyrrolidin-2-one in tetrahydrofuran (20 ml) was added to a solution of lithium aluminum hydride (1.34 g, 35.3 mmol) and the mixture was refluxed for 6 hours. After quenching the reaction with 20% aqueous sodium hydroxide, a solution of drtert-butyl dicarbonate (4.14 g, 19 mmol) was added and the mixture was stirred for 3 hours. Aqueous citric acid and aqueous potassium hydrogen sulfate was added to acidify the solution, and the solution was extracted with toluene. The organic layer was washed with water, aqueous sodium bicarbonate, brine, and dried over sodium sulfate. The solvent was removed under reduced pressure, and the residue was purified with silica gel column chromatography (eluent. hexane/ethyl acetate = 9/1) to afford l-zter￡-butoxycarbonyl;3-phenyl-pyrrolidine (1.84 g, 42%).
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