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CAS No. : | 328968-36-1 | MDL No. : | MFCD01784780 |
Formula : | C24H19N3O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HEKJYZZSCQBJGB-UNOMPAQXSA-N |
M.W : | 445.42 | Pubchem ID : | 1285941 |
Synonyms : |
|
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 17 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 131.32 |
TPSA : | 128.93 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 3.17 |
Log Po/w (XLOGP3) : | 4.24 |
Log Po/w (WLOGP) : | 4.11 |
Log Po/w (MLOGP) : | 2.16 |
Log Po/w (SILICOS-IT) : | 3.05 |
Consensus Log Po/w : | 3.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -5.32 |
Solubility : | 0.00211 mg/ml ; 0.00000474 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.66 |
Solubility : | 0.0000978 mg/ml ; 0.000000219 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -6.56 |
Solubility : | 0.000123 mg/ml ; 0.000000276 mol/l |
Class : | Poorly soluble |
PAINS : | 2.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.06 |
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 |
---|---|---|
80% | With methanol; sodium tetrahydroborate; at 20.0℃; | General Procedure for Synthesis of 7. To a solution of 6g (2.24 mmol) in methanol (20 ml), sodium borohydride (2.24 mmol) was added portion-wise, effervescence was evolved and the color of the solution changed from dark red to light yellow. The resulting solution was stirred at room temperature for 30 minutes, solvent was removed and pH of the solution was made 7.0 on adding dilute HCl drop-wise. The resulting mixture was extracted with EtOAc (2×50 ml) and concentrated to give an orange solid in 80.0% yield, mp 160-163 C. 1H NMR (400 MHz, DMSO-d6) delta: 2.02 (3H, s, CH3), 2.27 and 2.28 (6H, 2s, 2×CH3), 3.56 (2H, s, CH2), 6.05 (1H, br s, ArH), 6.61 (1H, br s, ArH), 7.50 (1H, s, ArH), 7.61 (1H, s, ArH), 7.85 (2H, d, J=8.4 Hz, ArH), 8.04 (2H, d, J=8.4 Hz, ArH), 12.80 (1H, br s, COOH); HRMS: Calculated [M] for C24H21N3O6, 447.1430; observed [M+H] 448.1507, observed [M+H]+ from ESI-MS: 448.3. |