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CAS No. : | 1538604-68-0 | MDL No. : | MFCD28900729 |
Formula : | C26H22Cl2N4O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TXEBNKKOLVBTFK-UHFFFAOYSA-N |
M.W : | 509.38 | Pubchem ID : | 72710839 |
Synonyms : |
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 22 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 141.13 |
TPSA : | 85.37 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.88 cm/s |
Log Po/w (iLOGP) : | 4.08 |
Log Po/w (XLOGP3) : | 6.37 |
Log Po/w (WLOGP) : | 6.61 |
Log Po/w (MLOGP) : | 3.78 |
Log Po/w (SILICOS-IT) : | 6.14 |
Consensus Log Po/w : | 5.4 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.95 |
Solubility : | 0.0000574 mg/ml ; 0.000000113 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -7.95 |
Solubility : | 0.00000566 mg/ml ; 0.0000000111 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -10.55 |
Solubility : | 0.0000000145 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.33 |
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 |
---|---|---|
61% | With N-ethyl-N,N-diisopropylamine In dichloromethane at 0℃; for 2 h; | Synthesis of N- (2- ((6- (2,6-dichloro-3 ,5-dimethoxyphenyl)quinazolin-2-yl)amino)-3- methylphenyl)acrylamide. N’- (6- (2,6-dichloro-3 ,5-dimethoxyphenyl)quinazolin-2-yl)-6-methylbenzene- 1 ,2-diamine (5.16 g, 11.33 mmol) was taken up in DCM (100 ml) and cooled to 0°C, followed by addition of DIEA (1.78 1 ml, 10.20 mmol) and acryloyl chloride (1.0 13 ml, 12.47 mmol) and stirred at 0°C for 2 hours. The mixture was loaded directly onto silica gel and purified by flash chromatography using 0-100percent EtOAc/Hexanes gradient. N-(2-((6-(2,6-dichloro-3,5- dimethoxyphenyl)quinazolin-2-yl)amino)-3-methylphenyl)acrylamide was recovered as an offwhite solid (3.5 g, 61percent yield). MS (ES+) C26H22C12N403, 509 [M + H]. ‘H NMR (400 MHz,DMSO-d6) ö 9.53 (s, 1H), 9.23 (s, 1H), 8.68 (s, 1H), 7.82— 7.65 (m, 2H), 7.51 (s, 2H), 7.21 (m, 1H), 7.12 (d, J= 6.8 Hz, 1H), 7.01 (s, 1H), 6.49 (dd, J= 17.0, 10.2 Hz, 1H), 6.28—6.15 (m, 1H),5.68 (dd, J= 10.2, 2.0 Hz, 1H), 3.97 (s, 6H), 2.19 (s, 3H). |