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CAS No. : | 1041423-28-2 | MDL No. : | MFCD18837816 |
Formula : | C9H5ClFN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DCIQKTBCWODWMH-UHFFFAOYSA-N |
M.W : | 181.59 | Pubchem ID : | 57647077 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.71 |
TPSA : | 12.89 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) : | -5.16 cm/s |
Log Po/w (iLOGP) : | 2.09 |
Log Po/w (XLOGP3) : | 3.16 |
Log Po/w (WLOGP) : | 3.45 |
Log Po/w (MLOGP) : | 2.56 |
Log Po/w (SILICOS-IT) : | 3.5 |
Consensus Log Po/w : | 2.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.57 |
Solubility : | 0.0485 mg/ml ; 0.000267 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.1 |
Solubility : | 0.144 mg/ml ; 0.000792 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.59 |
Solubility : | 0.00461 mg/ml ; 0.0000254 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | 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 |
---|---|---|
77% | With phosphorus; hydrogen iodide In water; acetic acid at 100℃; for 4 h; | To a stirred solution of 1,3 -dichloro-6- fluoroisoquinoline (2.5 g, 1 1.6 mmol) in acetic acid (40 mL) and hydriodic acid (20 mL, 45percent aqueous solution) was added red phosphorus (0.9 g, 28.9 mmol) at ambient temperature. The resulting mixture was stirred for 4 hours at 100 °C. After cooling down to ambient temperature, the resulting mixture was concentrated under reduced pressure. The residue was dissolved into dichloromethane (100 mL) and washed with saturated aqueous solution of sodium bicarbonate (2 x 100 mL). The organic layer was dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure to afford 3-chloro-6-fluoroisoquinoline as a dark grey solid: MS (ESI, m/z): 182.0 [M + 1]+; 1H MR (400 MHz, OMSO-d6) δ 9.24 (s, 1H), 8.32-8.29 (m, 1H), 8.04 (s, 1H), 7.82-7.76 (m, 1H), 7.66-7.61 (m, 1H). |
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