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CAS No. : | 92822-03-2 | MDL No. : | MFCD03840140 |
Formula : | C12H17ClFN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OJKWWANXBGLGQN-UHFFFAOYSA-N |
M.W : | 229.72 | Pubchem ID : | 17039492 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.97 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.29 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.4 |
Log Po/w (WLOGP) : | 3.21 |
Log Po/w (MLOGP) : | 3.34 |
Log Po/w (SILICOS-IT) : | 3.48 |
Consensus Log Po/w : | 2.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.57 |
Solubility : | 0.0618 mg/ml ; 0.000269 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.33 |
Solubility : | 0.107 mg/ml ; 0.000466 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.29 |
Solubility : | 0.0117 mg/ml ; 0.0000509 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
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 |
---|---|---|
Multi-step reaction with 2 steps 1: 66 percent / NEt(iPr)2 / acetone; methanol / 2 h 2: 76 percent / LiAlH4 / diethyl ether; tetrahydrofuran / 3 h / 0 °C |
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