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[ CAS No. 539-74-2 ] {[proInfo.proName]}

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Chemical Structure| 539-74-2
Chemical Structure| 539-74-2
Structure of 539-74-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 539-74-2 ]

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Product Details of [ 539-74-2 ]

CAS No. :539-74-2 MDL No. :MFCD00000251
Formula : C5H9BrO2 Boiling Point : -
Linear Structure Formula :Br(CH2)2CO2CH2CH3 InChI Key :FQTIYMRSUOADDK-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :68320
Synonyms :
Chemical Name :Ethyl 3-bromopropanoate

Calculated chemistry of [ 539-74-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.3
TPSA : 26.3 ?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) : 2.09
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 6.55 mg/ml ; 0.0362 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.51 mg/ml ; 0.047 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.02
Solubility : 1.72 mg/ml ; 0.00951 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 539-74-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 539-74-2 ]

* 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 [ 539-74-2 ]

[ 539-74-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 539-74-2 ]
  • [ 6414-69-3 ]
YieldReaction ConditionsOperation in experiment
With sodium iodide; In acetone; for 5h;Reflux; 57aTo a solution of ethyl 3-bromopropanoate (120 g, 663 mmol) in acetone (500 mE) was added Nal (150 g, 1.00 mol). The resulting solution was heated at reflux for 5 h and allowed to cool to rt. Et20 (500 mE) was added. The solids formed were removed by filtration. The filtrate was concentrated in vacuo. The resulting residue was treated with Et20 (150 mE) and filtered. The filtrate was washed with saturated NaHCO3 solution (2x50 mE). The organic layer was dried over Na2504, filtered and concentrated under reduced pressure to obtain compound 57a as a yellow oil. Mass Spectrum (GCMS, ESI pos.): Calcd. for C5H9102: 228.0 (M). Found:228.0.
  • 2
  • [ 539-74-2 ]
  • [ 49701-79-3 ]
  • [ 98300-24-4 ]
YieldReaction ConditionsOperation in experiment
15% With sodium hydrogencarbonate; triethylamine; In hexane; ethyl acetate; EXAMPLE 1 2'-(N-2-Carbethoxyethylamino)-3',4'-dimethoxyacetophenone Triethylamine (19.4 g, 192 mM) was added to a mixture of <strong>[49701-79-3]2'-amino-3',4'-dimethoxyacetophenone</strong> (25 g, 128 mM) and ethyl 3-bromopropionate (139 g, 770 mM), in a 250 mL flask (equipped with a large stirring bar, reflux condenser and nitrogen inlet). The pale solid which formed was stirred at 135 C. for 5 hours. The brown homogeneous oil which formed was then cooled to 10 C. and 200 mL of 2% NaHCO3 was added. The solution was then extracted with CHCl3 (3*100 mL), the organic layer washed with H2 O (100 mL) and dried over MgSO4. Following filtration, the CHCl3 and most of the bromopropionate were removed under reduced pressure. The oily residue was charged onto a 10*75 cm, SilicAR CC-7 column (800 g, hexane packed) and eluted with 5 to 20% ethylacetate/hexane, collecting 1 L fractions. Evaporation of fractions 7-9 gave purified 2'-(N-2-carbethoxyethylamino)-3',4'-dimethoxyacetophenone as a yellow oil (5.86 g, 15%); UV (EtOH) nm: 244 (epsilon29110), 284 (epsilon11480); MS (Probe) 295 (M+).
15% With sodium hydrogencarbonate; triethylamine; In hexane; ethyl acetate; EXAMPLE 1 2'-(N-2-Carbethoxyethylamino)-3',4'-dimethoxyacetophenone Triethylamine (19.4 g, 192 mM) was added to a mixture of <strong>[49701-79-3]2'-amino-3',4'-dimethoxyacetophenone</strong> (25 g, 128 mM) and ethyl 3-bromopropionate (139 g, 770 mM), in a 250 mL flask (equipped with a large stirring bar, reflux condenser and nitrogen inlet). The pale solid which formed was stirred at 135 C. for 5 hours. The brown homogeneous oil which formed was then cooled to 10 C. and 200 mL of 2% NaHCO3 was added. The solution was then extracted with CHCl3 (3*100 mL), the organic layer washed with H2 O (100 mL) and dried over MgSO4. Following filtration, the CHCl3 and most of the bromopropionate were removed under reduced pressure. The oily residue was charged onto a 10*75 cm, SilicAR CC-7 column (800 g, hexane packed) and eluted with 5 to 20% ethyl acetate/hexane, collecting 1 L fractions. Evaporation of fractions 7-9 gave purified 2'-(N-2-carbethoxyethylamino)-3',4'-dimethoxyacetophenone as a yellow oil (5.86 g, 15%); UV (EtOH) nm: 244 (epsilon29110), 284 (epsilon11480); MS (Probe) 295 (M+).
  • 3
  • [ 539-74-2 ]
  • [ 18593-44-7 ]
  • [ 108311-84-8 ]
  • 4
  • [ 539-74-2 ]
  • [ 56741-95-8 ]
  • [ 154379-13-2 ]
  • 5
  • [ 539-74-2 ]
  • [ 172168-01-3 ]
  • [ 1026968-77-3 ]
  • 7
  • [ 36822-11-4 ]
  • [ 539-74-2 ]
  • 3-(6-oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid ethyl ester [ No CAS ]
  • 8
  • [ 773-76-2 ]
  • [ 539-74-2 ]
  • [ 1333378-70-3 ]
  • 9
  • [ 539-74-2 ]
  • [ 271-73-8 ]
  • [ 1467730-25-1 ]
  • [ 1467730-26-2 ]
YieldReaction ConditionsOperation in experiment
31%; 18% General procedure: A mixture of <strong>[271-73-8]1H-<strong>[271-73-8]pyrazolo[3,4-b]pyridine</strong></strong> 2 (1 eq.) and K2CO3 (10 eq.) in DMF was stirred at 80 °C. After 30 min, excess Br(CH2)nCO2Et was added and the reaction mixture was stirred for 1 h at 80 °C. Upon cooling, the mixture was acidified with 10percent aqueous HCl solution and the aqueous layer was extracted with EtOAc. The combined organic extracts were washed with brine and dried over anhydrous MgSO4. After filtration, the solvent was removed in vacuum and the resulting oil was purified by column chromatography (1:1 ethyl ether:petroleum ether).
  • 10
  • [ 103361-99-5 ]
  • [ 539-74-2 ]
  • C13H14FNO4 [ No CAS ]
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