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CAS No. : | 50424-28-7 | MDL No. : | MFCD06657615 |
Formula : | C9H7ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 194.62 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.04 |
TPSA : | 35.01 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) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 2.47 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 1.55 |
Log Po/w (SILICOS-IT) : | 2.54 |
Consensus Log Po/w : | 2.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.11 |
Solubility : | 0.152 mg/ml ; 0.000784 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.85 |
Solubility : | 0.275 mg/ml ; 0.00141 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.08 |
Solubility : | 0.0164 mg/ml ; 0.0000841 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
75% | With phosphorus pentachloride In 1,2-dichloro-ethane at 150℃; for 1.11111 h; Microwave irradiation | Step 2. Synthesis of 4-chloro-6-methoxy-quinazoline[00247] To 0.852 mmoles of 6-methoxy-3H-quinazolin-4-one in 0.4M soln of DCE, add 1.022 mmoles of PCl5. Microwave at 1500C for 4000 sees. Work-up: The reaction mixture was diluted with CH2Cl2 and washed with water and brine. The organic layer was separated dried over MgSO4, filtered and excess solvent was removed on rotavap to yield the title compound in 75percent yield. The compound was used for the next step without further purification. LC-MS: m/z = 195 (M+ + 1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With potassium carbonate In N,N-dimethyl-formamide at 65℃; for 5.5 h; Inert atmosphere; Sealed tube | In a seal tube under argon, 16 (80.0 mg, 0.443 mmol) and K2CO3 (91.8 mg, 0.664 mmol) were dissolved in 2.30 mL of DMF. Iodomethane (33.1 μL, 0.532 mmol) was added and the reaction was stirred 5.5 h at 65 °C. H2O was added and the aqueous layer was extracted with CH2Cl2. The organic layer was dried over MgSO4 and the solvent was removed under vacuum. The product was purified by flash column chromatography using hexane/EtOAc (60:40) to afford 17 as a white solid (43.6 mg, 51percent). Mp: 129-131 °C; IR (ATR, ZnSe): ν (cm-1) 2919, 1561, 1494, 1397, 1218, 836, 731, 679; 1H NMR (500 MHz, CDCl3): δ (ppm) 8.90 (s, 1H), 7.93 (d, J = 9.2 Hz, 1H), 7.56 (dd, J = 9.2, 2.8 Hz, 1H), 7.38 (d, J = 2.8 Hz, 1H), 3.97 (s, 3H). C NMR (126 MHz, CDCl3): δ (ppm) 160.5, 159.6, 151.7, 147.4, 130.4, 128.1, 125.2, 102.7, 56.0; HRMS-ESI calcd for C9H8ClN2O [M+H]+ 195.0320 found 195.0313. |
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