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CAS No. : | 38862-24-7 | MDL No. : | MFCD00078261 |
Formula : | C7H7NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YXMISKNUHHOXFT-UHFFFAOYSA-N |
M.W : | 169.13 | Pubchem ID : | 181508 |
Synonyms : |
N-Succinimidyl acrylate
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.67 |
TPSA : | 63.68 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.46 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | -0.18 |
Log Po/w (WLOGP) : | -0.6 |
Log Po/w (MLOGP) : | 0.0 |
Log Po/w (SILICOS-IT) : | 0.21 |
Consensus Log Po/w : | 0.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.58 |
Solubility : | 44.8 mg/ml ; 0.265 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.7 |
Solubility : | 33.6 mg/ml ; 0.199 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.23 |
Solubility : | 99.1 mg/ml ; 0.586 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.05 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | Packing Group: | N/A |
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 |
---|---|---|
70% | With triethylamine In chloroform at 0℃; for 2.5 h; | N-hydroxysuccinimide (10 g, 0.086 mol) and triethylamine (13.2 g, 0.129 mol) were dissolved in chloroform (130 mL) at 0 °C. Acryloyl chloride (8.6 g, 0.094 mol) was added dropwise over a period of 2 hours to the stirred reaction mixture. The reaction is described in Scheme 1, . After being stirred an additional 30 minutes at 0 °C, the solution was washed twice with 60 mL saturated NaCl aqueous solution, dried over MgSO4, filtered and concentrated so as to get a residual volume of 30 mL. An ethyl acetate/pentane mixture (14 mL, 1:3 v/v) was added and the temperature was maintained at 0 °C to induce NAS crystallization overnight (70percent yield). 1 H NMR (CDCl3) d (ppm): 2.95 (S, 4H, CH2CH2), 6.20 (m, 1 H, CH=CH2), 6.4 (m, 1H, CH=CH2) and 6.75 (m, 1 H, CH=CH2). |
46% | With triethylamine In chloroform at 12℃; for 2.5 h; Inert atmosphere | 2,5-Dioxopyrrolidin-1 -yl acrylate (28) To a cooled (ice-bath) solution of /V-hydroxysuccinimide (27) (6.41 g, 55.8 mmol) and NEt3 (8.5 ml_, 61.0 mmol) in CHCI3 (100 mL) was added acryloyl chloride (26) dropwise under argon. The temperature of the mixture was kept below 12°C during the addition. After stirring for 2.5 h, the reaction mixture was subsequently washed with ice-water (100 mL), water (100 mL), and brine (100 mL). The organic phase was dried over Na2S04, filtered, concentrated in vacuo to 15 mL, and filtered through a pad of celite. The celite was washed with CHCI3 (15 mL), the filtrate was diluted with EtOAc (2 mL) and petroleum ether (1 1 mL), and stored at -20 °C overnight. The formed precipitate was filtered off and dried in vacuo to yield 28 (4.30 g, 25.4 mmol, 46percent) as white needles. |
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