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CAS No. : | 338967-87-6 | MDL No. : | MFCD00974506 |
Formula : | C15H10Cl2N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NZJKEVWTYMOYOR-UHFFFAOYSA-N |
M.W : | 353.22 | Pubchem ID : | 3825829 |
Synonyms : |
Mitochondrial division inhibitor 1
|
Chemical Name : | 3-(2,4-Dichloro-5-methoxyphenyl)-2-mercaptoquinazolin-4(3H)-one |
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.07 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 91.1 |
TPSA : | 82.92 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.44 cm/s |
Log Po/w (iLOGP) : | 3.11 |
Log Po/w (XLOGP3) : | 4.24 |
Log Po/w (WLOGP) : | 3.99 |
Log Po/w (MLOGP) : | 3.59 |
Log Po/w (SILICOS-IT) : | 4.08 |
Consensus Log Po/w : | 3.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.11 |
Solubility : | 0.00276 mg/ml ; 0.00000781 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.69 |
Solubility : | 0.000717 mg/ml ; 0.00000203 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.36 |
Solubility : | 0.000156 mg/ml ; 0.000000441 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.54 |
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 |
---|---|---|
96% | With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 20℃; for 15.5 h; | To a solution of 3 (80.6 mg, 260 μmol) and CS2 (300 μL, 5.00 mmol) in DMF (2.0 mL) was added DBU (38.7 μL, 258 μmol). The reaction mixture was stirred for 15.5 h at r.t., and then diluted with AcOEt. The organic layer was washed with 2 N HCl aq, water and brine, then dried and concentrated to afford the title compound (87.7 mg, 0.248 mmol, 96percent) as a pale yellow solid (recrystallized from CHCl3/MeOH). mp 293–294°C. 1H-NMR (500 MHz, DMSO-d6) δ: 7.98 (1H, d, J=7.5 Hz), 7.83–7.80 (1H, m), 7.78 (1H, s), 7.47–7.45 (2H, m), 7.39–7.36 (1H, m), 3.80 (3H, s). 13C-NMR (125 MHz, DMSO-d6) δ: 174.86, 158.90, 154.19, 139.64,136.29, 136.15, 129.76, 127.48, 124.73, 123.41, 121.93, 115.88,115.56, 115.22, 56.77. FAB-MS m/z 353 (MH+), 355, 357. High resolution (HR)-MS(FAB) Calcd for C15H10Cl2N2O2S 351.9840, Found 351.9850. |