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[ CAS No. 2955-88-6 ] {[proInfo.proName]}

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Chemical Structure| 2955-88-6
Chemical Structure| 2955-88-6
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Product Details of [ 2955-88-6 ]

CAS No. :2955-88-6 MDL No. :MFCD00003181
Formula : C6H13NO Boiling Point : -
Linear Structure Formula :(CH2)4NCH2CH2OH InChI Key :XBRDBODLCHKXHI-UHFFFAOYSA-N
M.W : 115.17 Pubchem ID :76288
Synonyms :
Chemical Name :N-(2-Hydroxyethyl)pyrrolidine

Calculated chemistry of [ 2955-88-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 0.6
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.79
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 18.3 mg/ml ; 0.158 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 24.8 mg/ml ; 0.215 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.5
Solubility : 36.1 mg/ml ; 0.313 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2955-88-6 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2955-88-6 ]

* 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 [ 2955-88-6 ]

[ 2955-88-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2955-88-6 ]
  • [ 112108-73-3 ]
  • [ 862874-06-4 ]
YieldReaction ConditionsOperation in experiment
87% With caesium carbonate; In DMF (N,N-dimethyl-formamide); at 50℃; 5 mmol 2-Chloro-4-fluoro-5-nitrotoluene, 5-7.5 mmol substituted 2-amino ethanol (R (CH2) 20H) and 11.5-12. 5 mmol cesiumcarbonate are dissolved in DMF and stirred at room temperature or 50-80 C until a full conversion is achieved. Depending from from the reaction route chosen, the reaction mixture is worked up according the following variants: Variant A: the reaction mixture is filtered and the residue rinsed with ethyl acetate. The filtrate is diluted with ethyl acetate, washed 3x with water and 1 x with brine, dried over Na2SO4, filtered and evaporated. The residue is purified by column chromatography (silica gel, eluent : DCM/MeOH 0-5% in 45min). Variant B: the reaction mixture is filtered by suction and rinsed with little DMF. The filtrate is evaporated. The oily residue is taken up in 100 ml water and extracted 3x with acyl acetate. The combined organic phases are washed 2x with water and 1x with brine, dried over Na2SO4, and evaporated. The residue is purified by column chromatography (silica gel, eluent : DCM/MeOH 0-5% in 45min). Variant C: the reaction mixture is filtered by suction and rinsed with little DMF. The filtrate is evaporated. The oily residue is taken up in 100 ml water and extracted 3x with acyl acetate. The combined organic phases are washed 2x with water and 1x with brine, dried over Na2SO4, and evaporated. Substituents, reaction conditions and yields : 7c: R = (CH2) 2N (CH2) 4; 50 C, over night, working up procedure: C, 87 %, red-brown solid 7d: R = (CH2) 2N (CH3) 2 ; 50 C, overnight, working up procedure: C, 93 %, brown oil 7e: R = (CH2) 2N (C2H5) 2; 50 C, overnight, working up procedure: B, 72 %, yellow oil 7f: R = (CH2) 2N (CH2) 20 (CH2) 2 ; 50 C, overnight, working up procedure: B, 71 %, brown crystals 7g: R = (CH2) 2N (CH2) 2NBoc (CH2) 2; 50 OC, overnight, working up procedure: C, 90 %, brown oil
  • 2
  • [ 2955-88-6 ]
  • [ 454-16-0 ]
  • [ 2287-10-7 ]
YieldReaction ConditionsOperation in experiment
54.19% With caesium carbonate; In N,N-dimethyl-formamide; at 90℃; for 2h; To a stirred solution of <strong>[454-16-0]1-fluoro-2-methoxy-4-nitrobenzene</strong> (ig, 5.84mmole) in DMF (lOmI) was added Cs2CO3 (2.85g, 8.76mmole) and 2-(pyrrolidin-1 -yl)ethan-1 -ol (807mg, 7.01 2mmole). The reaction mixture was stirred for 2hrs at 90°C. Water (25m1) was added and the crude product was extracted with ethyl acetate (25m1 x 3). Combined organic layers were washed with brine (25m1 x 3), dried over sodium sulfate and evaporated under vacuum to get crude material. The obtained crude was purified by flash chromatography to get pure title compound (840mg, Yield:54.19percent).LCMS: 99.65percent ESI-MS (m/z): 266.97 [M+1].
  • 3
  • [ 2955-88-6 ]
  • [ 574745-97-4 ]
  • 4-chloro-7-methoxy-6-[(2-pyrrolidin-1-yl)ethylhydroxy]quinazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% The 6.5g of (compound 2), 4.6gN-(2-hydroxy-ethyl) pyrrolidine, 10.54gPPh3dissolved in 120 ml thf, placed in 250 ml of the protection of nitrogen in the three-necked round-bottom flask, hours under ice bath 3 batch, interval 3 hours/time, adding 9.25gDTAD, stirring the mixture at room temperature for 12 hours. By adding 100 ml water to terminate the reaction, the reaction solution with 200 ml dichloromethane extraction 3 time, combined with the organic layer, washing with saturated sodium chloride aqueous solution 1 time. Separating the organic layer in the 250 ml triangular flask adding anhydrous sodium sulfate for drying 6 hours, vacuum filtration. Filtrate concentrated to dry, purify by column chromatography by 4g (yield 42%) of compound 3, it is a colorless powder.
42% The 6.5g4- chloro-7-methoxy-quinazolin-6-ol (Compound 2), 4.6gN- (2- hydroxyethyl) pyrrolidine, 10.54gPPh3 was dissolved in 120mL of tetrahydrofuran, placed in a 250mL three nitrogen neck round bottom flask, under ice in 3 batches, 3 hour intervals / times, adding 9.25gDTAD, stirred at room temperature for 12 hours. 100 mL of water was added to terminate the reaction, the reaction solution was extracted 3 times with 200mL methylene chloride, the organic layers combined, washed once with saturated aqueous sodium chloride solution. The separated organic layer was dried over anhydrous sodium sulfate was added 6 hours in 250mL flask, filtered under reduced pressure. The filtrate was concentrated under reduced pressure to dryness, purified by column chromatography to give 4g (42% yield) of compound 3 as a colorless powder.
42% The 6.5g4- chloro-7-methoxy-quinazolin-6-ol (Compound 2), 4.6gN- (2- hydroxyethyl) pyrrolidine,10.54gPPh3 was dissolved in 120mL of tetrahydrofuran, placed in a nitrogen 250mL three-necked round-bottomed flask,Under ice in 3 batches, 3 hour intervals / times, adding 9.25gDTAD, stirred at room temperature for 12 hours. Join 100mL of water to terminate the reaction, the reaction solution was extracted 3 times with 200mL methylene chloride, the combined organic layers with saturated sodium chlorideAqueous solution of 1 times. The separated organic layer was dried over anhydrous sodium sulfate was added 6 hours in 250mL flasks, SavePressure filtration. The filtrate was concentrated under reduced pressure to dryness, purified by column chromatography to give 4g (42% yield) of compound 3 as a colorless powderend
42% The 6.5g4- chloro-7-methoxy-quinazolin-6-ol (Compound 2), 4.6gN- (2- hydroxyethyl) pyrrolidine, 10.54gPPh3It was dissolved in 120mL of tetrahydrofuran, placed in a nitrogen 250mL three-necked round bottom flask, under ice-three batches, 3 hour intervals / times, adding 9.25gDTAD, stirred for 12 hours at room temperature.100mL of water was added to terminate the reaction, the reaction solution was extracted 3 times with 200mL methylene chloride, the organic layers combined, washed with saturated aqueous sodium chloride solution once.The separated organic layer was dried over anhydrous sodium sulfate was added 6 hours in 250mL flask, filtered under reduced pressure.The filtrate was concentrated under reduced pressure to dryness, purified by column chromatography to give (42% yield) compound 4g 3, as a colorless powder
42% With triphenylphosphine; In tetrahydrofuran; for 15h;Cooling with ice; Inert atmosphere; Chloro-7-methoxyquinazolin-6-ol (Compound 2), 4.6 g of N- (2-hydroxyethyl) pyrrolidine, 10.54 g of PPh3 were dissolved in 120 mL of tetrahydrofuran,Was placed in a 250 mL nitrogen-protected, three-necked round bottom flask in 3 batches in an ice bath at intervals of 3 h. Add 9.25 g of DTAD and stir for 12 hours at room temperature. The reaction was terminated by the addition of 100 mL of water,The reaction solution was extracted three times with 200 mL of methylene chloride, and the combined organic layer was washed once with a saturated aqueous sodium chloride solution. The organic layer was separated, dried over anhydrous sodium sulfate for 6 hours in a 250 mL Erlenmeyer flask,Filtered under reduced pressure. The filtrate was concentrated to dryness under reduced pressure, and 4 g (yield 42%) of compound 3 was obtained as a colorless powder by column chromatography.

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