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[ CAS No. 19748-66-4 ] {[proInfo.proName]}

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Chemical Structure| 19748-66-4
Chemical Structure| 19748-66-4
Structure of 19748-66-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19748-66-4 ]

CAS No. :19748-66-4 MDL No. :MFCD01687769
Formula : C7H15NO Boiling Point : No data available
Linear Structure Formula :N(CH2)4(CH2)3OH InChI Key :ZMJQROKRSPSLFH-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :209342
Synonyms :

Calculated chemistry of [ 19748-66-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : High
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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.71
Solubility : 25.3 mg/ml ; 0.196 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 42.8 mg/ml ; 0.331 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.93
Solubility : 15.3 mg/ml ; 0.119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 19748-66-4 ]

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

Application In Synthesis of [ 19748-66-4 ]

* 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 [ 19748-66-4 ]

[ 19748-66-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 123-75-1 ]
  • [ 627-30-5 ]
  • [ 19748-66-4 ]
YieldReaction ConditionsOperation in experiment
69% With potassium carbonate; In acetonitrile; The starting material was prepared as follows: Pyrrolidine (50 g, 700 mmol), 3-chloropropanol (58.5 ml, 700 mmol) and potassium carbonate (145 g, 1.05 mol) were refluxed in acetonitrile (1 l) for 20 hours. Upon cooling to ambient temperature the precipitate was filtered off and rinsed with acetonitrile. The solvent was evaporated off and the residual oil purified by distillation under vacuum to give 3-(pyrrolidin-1-yl)propan-1-ol (62.1 g, 69%). 1H NMR Spectrum: (CDCl3) 1.75 (m, 6H); 2.55 (m, 4H); 2.75 (t, 2H); 3.85 (t, 2H); 5.50 (br s, (1H)
69% With potassium carbonate; In acetonitrile; Pyrrolidine (50 g, 700 mmol), 3-chloropropanol (58.5 ml, 700 mmol) and potassium carbonate (145 g, 1.05 mol) were refluxed in acetonitrile (1 l) for 20 hours. Upon cooling to ambient temperature the precipitate was filtered off and rinsed with acetonitrile. The solvent was evaporated off and the residual oil purified by distillation under vacuum to give 3-(pyrrolidin-1-yl)propan-1-ol (62.1 g, 69%). 1H NMR Spectrum: (CDCl3) 1.75 (m, 6H); 2.55 (m, 4H); 2.75 (t, 21); 3.85 (t, 2H); 5.50 (br s,
In acetonitrile; for 20h;Heating / reflux; A solution of pyrrolidine (50 g, 0.7 mol) and 3-chloropropan-1-ol (66.15 g, 0.7 mol) in acetonitrile (11) containing potassium carbonate (145 g, 1.05 mol) was refluxed for 20 hours. After cooling, the mixture was filtered, the solid was washed with acetonitrile and the filtrate was evaporated. The residue was distilled at about 130C under about 70 mmHg to give 1-(3-hydroxypropyl)pyrrolidine (62.1 g, 69%). MS-ESI: 130 [MH]+ 1H NMR Spectrum: (CDCl3) 1.6-1.8 (m, 6H); 2.55 (br s, 4H); 2.75 (t, 2H); 3.85 (t, 2H); 5.2-5.8 (br s, 1H)
With potassium carbonate; In acetonitrile; for 20h;Heating / reflux; The N-(3-hydroxypropyl)pyrrolidine used as a starting material was prepared as follows: A mixture of 3-chloropropanol (66 g), pyrrolidine (50 g), potassium carbonate (145 g) and acetonitrile (1 L) was stirred and heated to reflux for 20 hours. The mixture was cooled to ambient temperature and filtered. The filtrate was evaporated and the residue was purified by distillation to give the required starting material as an oil (62 g); NMR Spectrum: (CDCl3) 1.6-1.8 (m, 6H), 2.55 (br s, 4H), 2.75 (t, 2H), 3.85 (t, 2H), 5.5 (br s, 1H).
With sodium hydroxide; In water; at 25 - 70℃; tert-Butyl 4-(pyridin-3-yl)-4-(3-(pyrrolidin-1-yl)propoxy)piperidine-1-carboxylate AM-05 Stage 1. First pyrrolidine (6.95 ml) and then 3-chloropropanol (10 g, 106.3 mmol) were slowly added to a solution, heated to 50 C., of NaOH (5.06 g, 126.5 mmol) in water (4.55 ml) such that the solution did not heat up to above 70 C. After the complete addition, the mixture was first stirred at this temperature for a further 90 min and then cooled to 25 C. and stirred for a further 16 h. When the reaction had ended, the mixture was saturated with NaOH and extracted with benzene and the solvent was then stripped off on a rotary evaporator. The crude product was purified by distillation (98 C., 18 mm).
With potassium carbonate; In acetonitrile; for 20h;Heating / reflux; The N-(3-hydroxypropyl)pyrrolidine used as a starting material was prepared as follows: [00726] A mixture of 3-chloropropanol (66 g), pyrrolidine (50 g), potassium carbonate (145 g) and acetonitrile (1 L) was stirred and heated to reflux for 20 hours. The mixture was cooled to ambient temperature and filtered. The filtrate was evaporated and the residue was purified by distillation to give the required starting material as an oil (62 g); NMR Spectrum: (CDCl3) 1.6-1.8 (m, 6H), 2.55 (br s, 4H), 2.75 (t, 2H), 3.85 (t, 2H), 5.5 (br s, 1H).

  • 2
  • [ 19748-66-4 ]
  • [ 1871-76-7 ]
  • [ 127158-39-8 ]
  • 3
  • [ 19748-66-4 ]
  • [ 7037-44-7 ]
  • cyclopentyl-phenyl-acetic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
  • 4
  • [ 19748-66-4 ]
  • [ 49802-71-3 ]
  • cyclohexyl-phenyl-acetic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
  • 5
  • [ 19748-66-4 ]
  • [ 874512-36-4 ]
  • cyclopent-2-enyl-[2]thienyl-acetic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
  • 6
  • [ 19748-66-4 ]
  • [ 853919-58-1 ]
  • cyclohex-2-enyl-[2]thienyl-acetic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
  • 7
  • [ 19748-66-4 ]
  • [ 24168-51-2 ]
  • fluorene-9-carboxylic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
  • 8
  • [ 19748-66-4 ]
  • [ 91767-44-1 ]
  • 4-isopropoxy-2,6-dimethyl-benzoic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
  • 9
  • [ 19748-66-4 ]
  • [ 91767-43-0 ]
  • 2,6-dimethyl-4-propoxy-benzoic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
  • 10
  • [ 19748-66-4 ]
  • [ 36823-82-2 ]
  • 4-isopropoxy-benzoic acid-(3-pyrrolidino-propyl ester) [ No CAS ]
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