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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.05 |
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: | Ⅱ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation 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). |
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