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CAS No. : | 44915-40-4 | MDL No. : | MFCD29919236 |
Formula : | C7H13NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YBWQZBVPWXXJKQ-UHFFFAOYSA-N |
M.W : | 143.18 g/mol | Pubchem ID : | 18986393 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.45 |
TPSA : | 49.33 Ų |
GI absorption : | High |
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) : | -7.06 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 0.16 |
Log Po/w (WLOGP) : | 0.06 |
Log Po/w (MLOGP) : | 0.23 |
Log Po/w (SILICOS-IT) : | 0.65 |
Consensus Log Po/w : | 0.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.43 |
Solubility : | 52.9 mg/ml ; 0.369 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.75 |
Solubility : | 25.3 mg/ml ; 0.177 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.35 |
Solubility : | 6.45 mg/ml ; 0.0451 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
71% | With N,N-dimethyl-4-aminopyridine; N-[3-(N,N-dimethylamino)-propyl]-N'-ethyl-carbodiimide hydrochloride In dichloromethane at 20℃; for 12h; | 2 Synthesis of Lipidoid 41, including the following steps: In a round-bottom flask, 4-hydroxybutyl acrylamide (14.3 g, 0.1 mol), nonic acid (19 g, 0.12 mol), EDC HCl (21.5 g, 0.12 mol), 4-dimethylaminopyridine (DMAP, 1.46 g, 0.012 mol) 300 mL dichloromethane were added sequentially, stirred at room temperature for 12 hours. After the reaction, it was washed sequentially with dilute hydrochloric acid solution (1wt%, 300mL×2), water (300mL×2) and saturated sodium bicarbonate solution (300mL×2). The organic layer is dried with anhydrous sodium sulfate, concentrated under reduced pressure, and the crude product is obtained. The crude product was purified by column chromatography (SiO2, dichloromethane: methanol = 1:0 to 5:1) to give a yellow oily compound 2 (20.2g, 71%). A (13.7 g, 0.048 mol) and amino-trimer glycol (1.48 g, 0.01 mol) were then added sequentially in a round-bottom flask, stirred at 80 °C for 48 h. After the reaction, the compound Lipidoid 41 (8.09 g, 66%) in the form of pale yellow oil was purified by column chromatography (SiO2, dichloromethane: methanol = 1:0 to 5:1). |
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