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CAS No. : | 2051-53-8 | MDL No. : | MFCD00044503 |
Formula : | C10H15N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YKWALWNGEXPARQ-UHFFFAOYSA-N |
M.W : | 149.23 | Pubchem ID : | 137414 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.39 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.37 cm/s |
Log Po/w (iLOGP) : | 2.17 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 2.71 |
Log Po/w (MLOGP) : | 2.76 |
Log Po/w (SILICOS-IT) : | 2.55 |
Consensus Log Po/w : | 2.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.73 |
Solubility : | 0.275 mg/ml ; 0.00184 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.79 |
Solubility : | 0.245 mg/ml ; 0.00164 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.23 |
Solubility : | 0.0881 mg/ml ; 0.00059 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
82% | With triethylamine; In dichloromethane; at -5 - 20℃; for 6h; | 2-amino-p-cymene 1 (0.01 mol) and triethylamine (0.01 mol) were reacted with chloroacetyl chloride (0.01 mol) in anhydrous dichloromethane (25 mL) at 0 C to -5 C. The reaction mixture was stirred at constant temperature for 1 hour. The reaction mixture was stirred at room temperature for 5 hours, and the progress of the reaction was measured by TLC. The mixture was washed with 5% HCl and 5% sodium hydroxide solution; The organic layer was washed with saturated aqueous NaCl, dried over anhydrous magnesium sulfate, filtered, and the solvent was removed under reduced pressure. The crude 2-chloro-N- [2-methyl-5- (propan-2-yl) phenyl] acetamide 2 was recrystallized in ethanol to obtain needle-like crystals: melting point 94-96 C; Yield 82%; Rf = 0.54 (n-hexane: ethyl acetate 2: 1); FTIR numax cm-1: 3,354 (N-H), 2,987 (sp2 C-H), 2,893 (sp3 C-H), 1,656 (C = O ester), 1,598 (C = C aromatic), 1,140 (C-O, ester). |
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