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CAS No. : | 188347-48-0 | MDL No. : | MFCD09038468 |
Formula : | C8H5Br2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RDFAWEAQRRJHDC-UHFFFAOYSA-N |
M.W : | 274.94 | Pubchem ID : | 21628558 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.36 |
TPSA : | 23.79 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 2.23 |
Log Po/w (XLOGP3) : | 2.96 |
Log Po/w (WLOGP) : | 3.28 |
Log Po/w (MLOGP) : | 3.23 |
Log Po/w (SILICOS-IT) : | 3.48 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.75 |
Solubility : | 0.0492 mg/ml ; 0.000179 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.12 |
Solubility : | 0.207 mg/ml ; 0.000754 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.59 |
Solubility : | 0.00705 mg/ml ; 0.0000256 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.55 |
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 |
---|---|---|
14.5 g | With 18-crown-6 ether In acetonitrile at 20℃; | A suspension of l,3-Dibromo-5-chloromethyl-benzene (2) (21.0 g, 73.9 mmol), KCN (24.1 g, 369.7 mmol) and 18-Crown-6 (1.95 g, 7.40 mmol) in acetonitrile (250 mL) was stirred for overnight at rt. The reaction mixture was concentrated under reduced pressure. The resulting residue was taken in water and extracted with DCM (3 x 150 mL), organic layer was dried over sodium sulfate concentrated under reduced pressure to afford 25 gm of crude 3 which was purified by column chromatography [silica gel (100-200) and 0.5percent ethyl acetate/hexane as eluent] to get 14.5 gm of compound 3 as off white solid. |
7.58 g | With 18-crown-6 ether In acetonitrile at 28℃; for 12 h; | A suspension of 1,3-dibromo-5-(chloromethyl)benzene (12.11 g, 42.58 mmol, 1 eq), KCN (13.86 g, 212.92 mmol, 9.12 mL, 5 eq) and 1,4,7,10,13,16- hexaoxacyclooctadecane (1.13 g, 4.26 mmol, 0.1 eq) in CH3CN (150 mL) was stirred for 12hr at 28°C. A brown suspension was observed. TLC (petroleum ether: ethyl acetate=7:1, uv & stained by I2) showed starting material was consumed up and one main new spot was formed. The reaction mixture was concentrated under reduced pressure. The resulting residue was taken up in water (100 mL) and extracted with Ethyl acetate (3 × 80 mL), organic layer was dried over sodium sulfate concentrated under reduced pressure to afford crude product as a brown residue. The residue was purified by flash silica gel chromatography (ISCO®; 80 g SepaFlash® Silica Flash Column, Eluent of 0~9percent Ethyl acetate/Petroleum ethergradient 30 mL/min) to give the desired product as a light yellow solid (7.58 g, 27.57 mmol, 65percent yield). 1H NMR (400 MHz, CHLOROFORM-d) δ ppm 3.73 (d, J=0.66 Hz, 2 H) 7.36 - 7.55 (m, 2 H) 7.67 (t, J=1.65 Hz, 1 H). |
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