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[ CAS No. 2687-96-9 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
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Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 2687-96-9
Chemical Structure| 2687-96-9
Chemical Structure| 2687-96-9
Structure of 2687-96-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2687-96-9 ]

CAS No. :2687-96-9 MDL No. :MFCD00075066
Formula : C16H31NO Boiling Point : -
Linear Structure Formula :- InChI Key :NJPQAIBZIHNJDO-UHFFFAOYSA-N
M.W : 253.42 Pubchem ID :62459
Synonyms :

Calculated chemistry of [ 2687-96-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 11
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.92
TPSA : 20.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.05
Log Po/w (XLOGP3) : 4.2
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 4.81
Consensus Log Po/w : 4.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.118 mg/ml ; 0.000466 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.0117 mg/ml ; 0.0000461 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.06
Solubility : 0.00221 mg/ml ; 0.00000873 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.05

Safety of [ 2687-96-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3267
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2687-96-9 ]

* 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.

  • Upstream synthesis route of [ 2687-96-9 ]
  • Downstream synthetic route of [ 2687-96-9 ]

[ 2687-96-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 616-45-5 ]
  • [ 143-15-7 ]
  • [ 2687-96-9 ]
YieldReaction ConditionsOperation in experiment
80% With tetrabutylammomium bromide In cyclohexane; water; ethyl acetate; toluene Step A
is conducted by adding tetrabutylammonium bromide (950 mg-3 mmol-0.05 eq.) and powder potash (23.1 g-411 mmol-7 eq.) under agitation to a solution of 2-pyrrolidinone (5.00 g-58.8 mmol) and bromododecane (18.5 mL, 76.4 mmol, 1.3 eq.) in toluene (60 mL).
The mixture is heated to 50° C. overnight.
After disappearance of the 2-pyrrolidinone (verified by TLC using a 4:1 v/v mixture of ethyl acetate and cyclohexane, and phosphomolybdic acid for detection) and cooling, 60 mL of water is added and the mixture left under agitation for a further 15 minutes.
The aqueous and organic phases are separated and the aqueous phase is extracted once with diethylether (60 mL).
The organic phases are combined, dried over Na2SO4, filtered and concentrated.
After vacuum distillation (146° C.-0.5 mbars), N-dodecylpyrrolidin-2-one is obtained (Yield: 80percent) for which the 1H and 13C NMR characterisations are as follows:
1H NMR (400 MHz, CDCl3) δ (ppm): 0.88 (t, 3H, J=7.0 Hz, CH3); 1.25-1.31 (m, 18H, CH2); 1.47-1.54 (m, 2H, Alk-CH2-CH2-N); 1.97-2.05 (m, 2H, CO-CH2-CH2-CH2-N); 2.38 (t, 2H, J=8.0 Hz, CO-CH2-CH2-CH2-N); 3.26 (t, 2H, J=7.5 Hz, Alk-CH2-CH2-N); 3.37 (t, 2H, J=7.0 Hz, CO-CH2-CH2-CH2-N).
13C NMR (100 MHz, CDCl3) δ (ppm): 14.3 (CH3); 18.1 (CO-CH2-CH2-CH2-N); 22.9; 27.0 (CH2alk); 27.5 (Alk-CH2-CH2-N); 29.5; 29.7; 29.8; 29.9 (CH2alk); 31.3 (CO-CH2-CH2-CH2-N); 32.1 (CH2alk); 42.7 (Alk-CH2-CH2-N); 47.2 (CO-CH2-CH2-CH2-N); 174.9 (CO).
Reference: [1] Patent: US2015/133688, 2015, A1, . Location in patent: Page/Page column
  • 2
  • [ 112-29-8 ]
  • [ 143-15-7 ]
  • [ 2687-96-9 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1983, vol. 72, # 11, p. 1354 - 1356
  • 3
  • [ 96-48-0 ]
  • [ 124-22-1 ]
  • [ 2687-96-9 ]
Reference: [1] Journal of the American Chemical Society, 1947, vol. 69, p. 715
[2] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,203
  • 4
  • [ 124-22-1 ]
  • [ 2687-96-9 ]
Reference: [1] Patent: US4525199, 1985, A,
  • 5
  • [ 616-45-5 ]
  • [ 112-52-7 ]
  • [ 2687-96-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 853 - 857
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