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[ CAS No. 4394-85-8 ] {[proInfo.proName]}

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Chemical Structure| 4394-85-8
Chemical Structure| 4394-85-8
Structure of 4394-85-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4394-85-8 ]

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Product Details of [ 4394-85-8 ]

CAS No. :4394-85-8 MDL No. :MFCD00006170
Formula : C5H9NO2 Boiling Point : -
Linear Structure Formula :(CH2CH2)2ONCHO InChI Key :LCEDQNDDFOCWGG-UHFFFAOYSA-N
M.W : 115.13 Pubchem ID :20417
Synonyms :

Calculated chemistry of [ 4394-85-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.52
TPSA : 29.54 ?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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : -0.64
Log Po/w (WLOGP) : -0.91
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.08
Solubility : 94.8 mg/ml ; 0.823 mol/l
Class : Very soluble
Log S (Ali) : 0.49
Solubility : 358.0 mg/ml ; 3.11 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.04
Solubility : 127.0 mg/ml ; 1.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 4394-85-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313 UN#:N/A
Hazard Statements:H316-H320-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4394-85-8 ]

* 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 [ 4394-85-8 ]

[ 4394-85-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4394-85-8 ]
  • [ 20358-03-6 ]
  • [ 112446-68-1 ]
  • 2
  • [ 4394-85-8 ]
  • [ 2674-34-2 ]
  • [ 7310-97-6 ]
  • 3
  • [ 4394-85-8 ]
  • [ 42362-16-3 ]
  • [ 134221-52-6 ]
  • 4
  • [ 4394-85-8 ]
  • [ 3430-18-0 ]
  • [ 885167-81-7 ]
YieldReaction ConditionsOperation in experiment
74% Method 4; Preparation of 6-bromo-5-methylnicotinaldehyde; 2,5-Dibromo-3-picoline (5.1 g, 20.30 mmol) in tetrahydrofuran (25 ml) was added dropwise to a 2M solution of isopropylmagnesium chloride (10.7 ml, 21.3 mmol) in tetrahydrofuran at 0 C. The solution was stirred for 2 hours at 0 C. and then for 1 hour at ambient temperature. A solution of 4-formylmorpholine (2.1 ml, 20.3 mmol) in tetrahydrofuran (25 ml) was added dropwise and the solution stirred at ambient temperature for 1 hour. The solution was poured into water and extracted with ethyl acetate. The combined organic extracts were washed with brine, dried over magnesium sulphate, filtered and the solution concentrated under reduced pressure. The residue was purified by flash chromatography, eluting with 10% ethyl acetate in isohexane, to give the title compound (3.0 g, 74%); NMR Spectrum: (DMSO-d6) 2.44 (s, 3H), 8.19 (s, 1H), 8.73 (s, 1H), 10.09 (s, 1H).
74% Method 3; Preparation of 6-bromo-5-methvmicotmaldehvde; 2,5-Dibromo-3-picoline (5.1 g, 20.30 mmol) in tetrahydrofuran (25 ml) was added dropwise to a 2M solution of isopropylmagnesium chloride (10.7 ml, 21.3 mmol) in tetrahydrofuran at 0 0C. The solution was stirred for 2 hours at 0 0C and then for 1 hour at ambient temperature. A solution of 4-formylmorpholine (2.1 ml, 20.3 mmol) in tetrahydrofuran (25 ml) was added dropwise and the solution stirred at ambient temperature for 1 hour. The solution was poured into water and extracted with ethyl acetate. The combined organic extracts were washed with brine, dried over magnesium sulphate, filtered and the solution concentrated under reduced pressure. The residue was purified by flash chromatography, eluting with 10 % ethyl acetate in isohexane, to give the title compound (3.0 g, 74 %); NMR Spectrum: (DMSO-d6) 2.44 (s, 3H), 8.19 (s, IH), 8.73 (s, IH), 10.09 (s, IH).
Under an argon atmosphere, a solution of 2 M isopropylmagnesium chloride in THF (5.5 ml) was cooled to -78 C., and a solution of 2,5-dibromo-3-methylpyridine (2.5 g) in THF (10 ml) was added dropwise. After stirring at the same temperature for 30 minutes, a solution of morpholine-4-carboaldehyde (1.26 g) in THF (5 ml) was added dropwise thereto, followed by elevating the temperature to 0 C. over 30 minutes, followed by stirring at 0 C. for 2 hours. To the reaction mixture was added water, followed by extraction with EtOAc. The organic layer was dried over Na2SO4 and the solvent was concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography (hexane/EtOAc) to obtain 6-bromo-5-methyl nicotine aldehyde (1.42 g).
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