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CAS No. : | 38183-03-8 | MDL No. : | MFCD00006836 |
Formula : | C15H10O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | COCYGNDCWFKTMF-UHFFFAOYSA-N |
M.W : | 254.24 | Pubchem ID : | 1880 |
Synonyms : |
7,8-DHF
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 71.97 |
TPSA : | 70.67 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 3.26 |
Log Po/w (WLOGP) : | 2.87 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 3.02 |
Consensus Log Po/w : | 2.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.03 |
Solubility : | 0.0239 mg/ml ; 0.0000939 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.42 |
Solubility : | 0.00971 mg/ml ; 0.0000382 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.98 |
Solubility : | 0.00264 mg/ml ; 0.0000104 mol/l |
Class : | Moderately soluble |
PAINS : | 1.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | 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 |
---|---|---|
83% | With palladium 10% on activated carbon; hydrogen In tetrahydrofuran; methanol at 20℃; for 3 h; | General procedure: To a solution of compound 10a (4.3 g, 10.0 mmol) or 10b (5.4 g, 10.0 mmol) in THF/CH3OH (40.0 mL/40.0 mL) was added 10percent Pd/C (0.5 g). The reaction mixture was stirred under an atmosphere of hydrogen overnight. The reaction mixture was filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent, PE/EtOAc = 6:1) to afford 11a or 11b. |