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[ CAS No. 30727-14-1 ] {[proInfo.proName]}

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Chemical Structure| 30727-14-1
Chemical Structure| 30727-14-1
Structure of 30727-14-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 30727-14-1 ]

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Product Details of [ 30727-14-1 ]

CAS No. :30727-14-1 MDL No. :MFCD00003179
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :IDBNECMSCRAUNU-UHFFFAOYSA-N
M.W : 115.17 Pubchem ID :98203
Synonyms :

Calculated chemistry of [ 30727-14-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.81
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.58
Solubility : 30.6 mg/ml ; 0.265 mol/l
Class : Very soluble
Log S (Ali) : -0.19
Solubility : 74.5 mg/ml ; 0.647 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.26
Solubility : 63.9 mg/ml ; 0.555 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 30727-14-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 30727-14-1 ]

* 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 [ 30727-14-1 ]

[ 30727-14-1 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 19398-47-1 ]
  • [ 75-04-7 ]
  • [ 30727-14-1 ]
  • 2
  • [ 30727-14-1 ]
  • [ 2942-59-8 ]
  • Sodium; 2-(1-ethyl-pyrrolidin-3-yloxy)-nicotinate [ No CAS ]
  • 3
  • [ 30727-14-1 ]
  • 3-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-2-(4-triisopropylsilanyloxy-phenyl)-benzo[<i>b</i>]thiophen-6-ol [ No CAS ]
  • 2-[4-(1-ethyl-pyrrolidin-3-yloxy)-phenyl]-3-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-benzo[<i>b</i>]thiophen-6-ol [ No CAS ]
  • 5
  • 1-ethyl-pyrrolidin-3-one [ No CAS ]
  • [ 30727-14-1 ]
  • 6
  • [ 75-04-7 ]
  • (+-)-1,4-dichloro-butan-2-ol [ No CAS ]
  • [ 30727-14-1 ]
  • 7
  • [ 30727-14-1 ]
  • [ 109-00-2 ]
  • 3-(1-Ethyl-3-pyrrolidinyloxy)-pyridine [ No CAS ]
  • 8
  • [ 30727-14-1 ]
  • [ 98-59-9 ]
  • [ 957621-58-8 ]
  • 9
  • [ 30727-14-1 ]
  • [ 91836-98-5 ]
  • 10
  • [ 30727-14-1 ]
  • [ 91833-28-2 ]
  • 11
  • [ 30727-14-1 ]
  • [ 91837-18-2 ]
  • 12
  • [ 30727-14-1 ]
  • [ 313657-51-1 ]
  • [ 1106056-84-1 ]
YieldReaction ConditionsOperation in experiment
The title compound was prepared by using Mitsunobu condition from 4-(2-hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester and 1-Ethyl-3-pyrrolidinol.
  • 13
  • [ 30727-14-1 ]
  • [ 616866-20-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In N,N-dimethyl-formamide; 1 g (0.0042 mol) of 2-Cyclohexyl-2-fur-2-yl-2-hydroxyacetic acid methyl ester was dissolved in 12 ml of EtOH and 6 ml of a solution of NaOH 2N were added. This mixture was stirred at 60 for 1 hour. After this time, the EtOH was evaporated and the residue was acidified with HCI 10%. The aqueous solution was extracted with AcOEt (2 x 100 ml). the organic layers were combined, dried and evaporated to obtain a residue (2- cyclohexyl-2-fur-2-yl-2-hydroxyacetic acid) which was used without further purification. The acid obtained was dissolved in dry DMF (12 ml) and 0.817 g (0.005 mol) of 1,1'- carbonildimidazol were added. The mixture was stirred for 1 h at room temperature. After this time the sodium salt of 1-ethylpyrrolidin-3-ol (prepared by addition of HNa (0. 11g, 0.0046 mol) to a solution of 1-ethylpyrrolidin-3-ol (0. 531g, 0.0046 mol) in 5 ml of dry DMF) was added. After stirring 15 h at room temperature the reaction mixture was treated with water, and the aqueous phase was extracted with Et2O (2 x 100 ml). The organic phases were combined, washed with water and dried. After removal of the solvent the product obtained was purified by chromatography on silica gel eluting with chloroform plus isopropanol (5% 15%). The yield was 460 mg (34% related to starting methyl ester) of the title product. 'H-NMR (CDCI3) : 6 1.05-1. 45 (m, 10H), 1.60-2. 10 (m, 4H), 2.10-2. 35 (m, 2H), 2.40-2. 75 (m, 5H), 2.85-3. 0 (m, 1 H), 3.76 (bs, OH, 1 H), 5.27 (m, 1 H), 6.30-6. 40 (m, 2H), 7.39 (s, 1 H). MS [M+1]' : 322
  • 14
  • [ 30727-14-1 ]
  • [ 193966-49-3 ]
  • 4-[(1-Ethylpyrrolidin-3-yl)oxy]phenyl 2-[4-[2-(1-Pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophen-3-yl Ketone [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% In N,N-dimethyl-formamide; EXAMPLE 170 Preparation of 4-[(1-Ethylpyrrolidin-3-yl)oxy]phenyl 2-[4-[2-(1-Pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophen-3-yl Ketone. STR515 Sodium hydride (60% oil dispersion, 38 mg) was suspended in DMF (1 mL) and stirred at ambient temperature for 15 min under argon before <strong>[30727-14-1]1-ethyl-3-pyrrolidinol</strong> (92 muL) was added. After stirring for 15 min, 4-fluorophenyl 2-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]benzo[b]thiophen-3-yl ketone (223 mg) in 1 mL of DMF was introduced and the resulting solution was stirred at ambient temperature for 4 h. The reaction mixture was diluted with brine (50 mL) and extracted with EtOAc (3*50 mL). The combined organic layers were dried (Na2 SO4) and concentrated under reduced pressure. Chromatography with Et3 N:MeOH:EtOAc (5:5:90) afforded the product as a colorless oil (171 mg, 63%). 1 H NMR (CDCl3): delta 7.85 (m, 1H), 7.75 (d, 2H), 7.65 (m, 1H), 7.35 (d, 2H), 7.32 (m, 2H), 6.78 (d, 2H), 6.71 (d, 2H), 4.80 (m, 1H), 4.03 (t, 2H), 2.85 (t, 2H), 2.80 (m, 2H), 2.60 (m, 4H), 2.50 (m, 4H), 2.28 (m, 1H), 1.92 (m, 1H), 1.08 (t, 3H).
  • 15
  • [ 94-71-3 ]
  • 1-ethyl-3,4-epoxypyrrolidine [ No CAS ]
  • [ 30727-14-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium hydroxide; In dichloromethane; EXAMPLE 51 Trans-4-(2-ethoxypnenoxy)-1-ethyl-3-pyrrolidinol A mixture of 17.0 g. (0.15 mole) of 1-ethyl-3,4-epoxypyrrolidine, 22.1 g. (0.16 mole) of o-ethoxyphenol and 3 drops of concentrted hydrochloric acid was heated on a steam bath overnight. The oil was dissolved in methylene chloride and washed with three 50-ml. portions of 5% sodium hydroxide and one 50-ml. portion of water. The methylene chloride solution was dried over anhydrous sodium sulfate, concentrated and chromatographed on silica gel to give 8.1 g. (21%) of an oil which crystallized on standing. The solid was recrystallized from cyclohexane to yield a tan solid, m.p. 73-75 C. Analysis: Calculated for C14 H21 NO3: C,66.90; H,8.42; N,5.57; Found: C,66.49; H,8.43; N,5.48.
  • 16
  • [ 30727-14-1 ]
  • [ 182944-97-4 ]
  • [ 1005195-40-3 ]
  • 17
  • [ 30727-14-1 ]
  • [ 1061750-36-4 ]
  • [ 1061749-49-2 ]
  • 18
  • [ 30727-14-1 ]
  • [ 902767-82-2 ]
  • [ 902767-83-3 ]
YieldReaction ConditionsOperation in experiment
Under a dry nitrogen atmosphere, a stirred mixture of 0.24 mL (0.002 mole) of l-ethyl-3-pyrrolidinol in 5 mL of ethylene glycol dimethyl ether was cooled to0C and 1.38 mL of methyllithium (1.6 molar solution in diethyl ether, 0.0022 mole) was added. Upon completion of addition, the resultant mixture was stirred for ten minutes.A second reaction vessel was flushed with dry nitrogen and 0.2 gram of copper(I) chloride (0.002 mole) was added to it. The reaction mixture prepared EPO <DP n="31"/>above was then added to the copper(I) chloride and the mixture was stirred at ambient temperature for about 30 minutes. While maintaining a dry nitrogen atmosphere, 0.94 gram (0.0022 mole) of 5-((4-iodophenyl)methoxy)-l,2- dichloronaphthalene and 20 mL of pyridine were then added. Upon completion of addition, the reaction mixture was heated to reflux where it stirred for 48 hours. The mixture was then cooled and concentrated under reduced pressure to a residue. The residue was slurried in a mixture of ethyl acetate and water and the mixture was filtered through a pad of silicon dioxide filter agent. An organic phase was separated and was washed first with an aqueous copper(II) sulfate solution, then with a saturated aqueous sodium chloride solution. The organic phase was dried with anhydrous magnesium sulfate, filtered and the filtrate concentrated under reduced pressure to a residue. The residue was purified by column chromatography on silica gel, eluted with mixtures of 6% to 10% methanol in methylene chloride. The appropriate fractions were combined and concentrated under reduced pressure, yielding 0.13 gram of the title compound. The NMR spectrum was consistent with the proposed structure.
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