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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 74575-17-0 | MDL No. : | MFCD05738886 |
Formula : | C9H5BrClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WRRLTIGYGHAAOP-UHFFFAOYSA-N |
M.W : | 242.50 | Pubchem ID : | 618306 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.45 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.29 cm/s |
Log Po/w (iLOGP) : | 2.3 |
Log Po/w (XLOGP3) : | 3.51 |
Log Po/w (WLOGP) : | 3.65 |
Log Po/w (MLOGP) : | 3.12 |
Log Po/w (SILICOS-IT) : | 3.76 |
Consensus Log Po/w : | 3.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.17 |
Solubility : | 0.0163 mg/ml ; 0.0000674 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.46 |
Solubility : | 0.0833 mg/ml ; 0.000343 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.17 |
Solubility : | 0.00162 mg/ml ; 0.00000668 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.45 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P280-P301+P310-P305+P351+P338 | UN#: | 2923 |
Hazard Statements: | H301-H318 | Packing Group: | Ⅲ |
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 |
---|---|---|
93% | With trichlorophosphate In acetonitrile at 20℃; for 7 h; Reflux | To a stirred suspension of 3-bromo-1H-quinolin-4-one (10) (22.44 g, 0.10 mol) in acetonitrile (100 mL) phosphorus oxychloride (18.43 g, 0.12 mol) was added dropwise at room temperature. The reaction mixture was refluxed for 7 h. After cooling to room temperature it was poured on crushed ice (400 mL) and the pH was adjusted to 9 with potassium carbonate solution (10percent, 220 mL). The resulting precipitate was filtered off, washed with water, and dried in vacuo. The title compound was obtained as a brown solid (22.58 g, 93percent), mp 182-188 °C (lit., 31 mp 69-69,5 °C); 1H NMR (DMSO-d6, 400 MHz) δ 9.08 (s, 1H), 8.25 (dd, 1H, J=0.8, 8.4 Hz), 8.12 (d, 1H, J=8.0 Hz), 7.95-7.89 (m, 1H), 7.86-7.80 (m, 1H); 13C NMR (DMSO-d6, 400 MHz) δ 151.6, 146.5, 140.2, 130.9, 129.5, 129.2, 126.4, 124.0, 117.7; C9H5BrClN (242.50); LCMS (ESI+) m/z 242, 244 [M+H]+. Anal. Calcd for C9H5BrClN (242.50) C, 44.58; H, 2.08; N, 5.78. Found: C, 44.43; H, 2.09; N, 5.79. |
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