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CAS No. : | 76445-65-3 | MDL No. : | MFCD06410647 |
Formula : | C6H14ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RKTQEVMZBCBOSB-UHFFFAOYSA-N |
M.W : | 151.63 | Pubchem ID : | 522619 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.68 |
TPSA : | 46.25 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) : | -6.7 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.74 |
Log Po/w (WLOGP) : | 1.05 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 0.39 |
Consensus Log Po/w : | 0.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.25 |
Solubility : | 8.6 mg/ml ; 0.0567 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.29 |
Solubility : | 7.77 mg/ml ; 0.0512 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.1 |
Solubility : | 122.0 mg/ml ; 0.802 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
Multi-step reaction with 4 steps 1.1: sodium hydrogencarbonate / 1,4-dioxane; water / 3 h / 0 - 20 °C 2.1: pyridinium chlorochromate / chloroform / 3 h / 0 - 20 °C 3.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.83 h / -78 °C / Inert atmosphere 3.2: 1.33 h / -78 °C / Inert atmosphere 4.1: ammonium hydroxide / methanol / 12 h / 105 °C |
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