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CAS No. : | 228728-86-7 | MDL No. : | MFCD00173359 |
Formula : | C13H12ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DDTMBADUIBZXKC-UHFFFAOYSA-N |
M.W : | 265.69 | Pubchem ID : | 719980 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 69.83 |
TPSA : | 59.42 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.36 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | 3.6 |
Log Po/w (WLOGP) : | 3.08 |
Log Po/w (MLOGP) : | 2.13 |
Log Po/w (SILICOS-IT) : | 3.3 |
Consensus Log Po/w : | 2.96 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.97 |
Solubility : | 0.0286 mg/ml ; 0.000108 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.53 |
Solubility : | 0.00776 mg/ml ; 0.0000292 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.61 |
Solubility : | 0.00649 mg/ml ; 0.0000244 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.95 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H302 | Packing Group: | |
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 |
---|---|---|
E.12 15 2-Amino-5-chlorotoluene (4.0 g) and diethyl ethoxy methylenemalonate (7.3 g) were reacted in the same manner as in Experimental Example 1 to obtain 6-chloro-3-ethoxycarbonyl-8-methyl-4(1H)-quinolone (6.6 g). |
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