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CAS No. : | 71294-66-1 | MDL No. : | MFCD18417607 |
Formula : | C11H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IZPXJPFBMVCGSK-UHFFFAOYSA-N |
M.W : | 203.19 | Pubchem ID : | 53943739 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.09 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.05 |
TPSA : | 59.42 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) : | -6.95 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 0.83 |
Log Po/w (WLOGP) : | 1.73 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.98 |
Solubility : | 2.11 mg/ml ; 0.0104 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.66 |
Solubility : | 4.44 mg/ml ; 0.0219 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.21 |
Solubility : | 0.126 mg/ml ; 0.000619 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | 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 |
---|---|---|
Aus 8-Hydroxychinolin-4-carbaldehyd mit MnO2-NaCN in Me./AcOH; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: potassium hydroxide / water 1.2: 300 °C 2.1: thionyl chloride / 2 h / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With thionyl chloride at 0 - 20℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: sulfuric acid; sulfur trioxide / 2 h / 200 °C / Sealed tube 2.1: potassium hydroxide / water 2.2: 300 °C 3.1: thionyl chloride / 2 h / 0 - 20 °C / Inert atmosphere |
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