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CAS No. : | 1680-73-5 | MDL No. : | MFCD03093358 |
Formula : | C7H9ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LRPFOCFIHOUPNU-UHFFFAOYSA-N |
M.W : | 144.60 | Pubchem ID : | 11804892 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.17 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.9 cm/s |
Log Po/w (iLOGP) : | 1.89 |
Log Po/w (XLOGP3) : | 1.81 |
Log Po/w (WLOGP) : | 2.25 |
Log Po/w (MLOGP) : | 1.58 |
Log Po/w (SILICOS-IT) : | 2.71 |
Consensus Log Po/w : | 2.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.81 |
Solubility : | 2.24 mg/ml ; 0.0155 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.79 |
Solubility : | 2.36 mg/ml ; 0.0163 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.06 |
Solubility : | 1.27 mg/ml ; 0.00875 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.47 |
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: |
* 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 |
---|---|---|
87% | Stage #1: at 0 - 20℃; for 0.5 h; Stage #2: at 0 - 20℃; for 12 h; |
Phosphoryl trichloride (125g, 815mmol) was added dropwise into a flame-dried bottom flask containing N,N-dimethylformamide(74.5g, 1019mmol) at 0 °C with stirring. After addition, the mixture was warmed to ambient temperature for 30 min, and re-cooled to 0°C before the dropwise addition of cyclohexanone (50g, 509mmol). The mixture was warmed to room temperature for 12h.The reaction was poured over ice and quenched with NaHC03. Once neutralized, the mixture was extracted with ethyl acetate (100ml_x3) and washed with water and brine. The organic phase was dried, filtered, and concentrated to afford the product (160g, 87percent yield). 1 H NMR: (CDCI3, 400MHz) δ 1.74~1.75(m, 2H), 1 .76~1 .78(m, 2H), 2.24-2.27 (m,2 H ), 2.53~2.59(m, 2H),7.25 (s, 1 H). |
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