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CAS No. : | 26673-32-5 | MDL No. : | MFCD01928386 |
Formula : | C10H9ClO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IIMAYXKDBHTQHC-UHFFFAOYSA-N |
M.W : | 180.63 | Pubchem ID : | 256677 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.31 |
TPSA : | 17.07 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) : | -5.52 cm/s |
Log Po/w (iLOGP) : | 2.12 |
Log Po/w (XLOGP3) : | 2.65 |
Log Po/w (WLOGP) : | 2.86 |
Log Po/w (MLOGP) : | 2.57 |
Log Po/w (SILICOS-IT) : | 3.64 |
Consensus Log Po/w : | 2.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.0 |
Solubility : | 0.181 mg/ml ; 0.001 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.66 |
Solubility : | 0.396 mg/ml ; 0.00219 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.01 |
Solubility : | 0.0177 mg/ml ; 0.0000977 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
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 |
---|---|---|
81% | at 90℃; for 0.166667 h; | Polyphosphoric acid (20 g, excess) was place in a beaker and heated to 90oC. 4-(4-chlorophenyl)butanoic acid (Preparation example 31, 3 g, 17 mmol) was added in portions. The mixture was stirred for 5 min an additional portion of polyphosphoric acid (20 g, excess) was added and heated to 90oC for 5 min. The thick, homogenous viscous orange oil was cooled to 60oC before water was added. When the reaction was completed, the mixture was cooled to room temperature and extracted with EtOAc. The organic layer was washed with water, 1N NaOH and water, dried over MgSO4, and evaporated under reduced pressure. The crude product was purified by silica gel column chromatography to give as a white solid (2.5 g, 81 percent).1H NMR (400 MHz, CDCl3) δ 2.12-2.18 (m, 2H), 2.67 (t,J= 6.8, 2H), 2.95 (t,J= 6.8, 2H), 7.22 (d,J= 8.0, 1H), 7.42 (dd,J= 10.2, 2.4, 1H), 7.85 (d,J= 2.4, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3.05 mmol, 98% | With sodium nitrite In hydrogenchloride; water | Step B: 7-chloro-1-tetralone 7-Amino-1-tetralone (500 mg, 3.1 mmol) was suspended in 3 mL of water and treated with 3 mL of concentrated hydrochloric acid with stirring. The mixture was cooled in an ice bath and treated dropwise with vigorous stirring with a solution of 241 mg of sodium nitrite in 1.5 mL of water (3.5 mmol, 1.1 eq). The mixture was stirred at 0°-5° for 15 minutes then added dropwise to a cold solution of 366 mg of CuCl (3.7 mmol, 1.2 eq) in 6 mL of concentrated hydrochloric acid. The mixture was stirred for 5 minutes at 0° and 1 hour at room temperature. The mixture was extracted with methylene chloride (3*15 mL); the combined extracts were washed with brine, dried over magnesium sulfate, filtered and evaporated to dryness under vacuum at room temperature to give 550 mg (3.05 mmol, 98percent) of the product. 1 H NMR (300 MHz, CDCl3): 2.16 (m,2H), 2.67 (t,6 Hz,2H), 2.95 (t,6 Hz,2H), 7.22 (d,8 Hz,1H), 7.44 (dd;2,8 Hz;1H), 8.01 (d,2 Hz,1H). FAB-MS: calculated for C10 H9 ClO 180; found 181 (M+H,10percent). |
94% | With sodium nitrite In hydrogenchloride; conc HCl; water | (ii) 7-Chloro-1-tetralone NaNO2 (0.7 g; 10 mmol) dissolved in water (10 mL) was added with stirring to an ice-cold solution of 7-amino-1-tetralone (1.4 g; 8.8 mmol; from step (i) above) in conc HCl (aq.) over a period of 5 minutes. The resultant cold solution was then added slowly to an ice-cold solution of CuCl (1.5 g, 15 mmol) in conc. HCl (aq.), whereafter the resultant solution was stirred at RT for 2 hours and at 60° C. for 30 minutes. The slurry was cooled with ice, and the resultant precipitate was suction filtered, washed with water, and air dried. Yield 1.50 g (94percent). 1H-NMR (500 MHz; CDCl3): δ8.00 (d, 1H); 7.41 (dd, 1H); 7.20 (d, 1H); 2.95 (t, 2H); 2.66 (m, 2H); 2.14 (m, 2H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89.3% | With PPA In (2S)-N-methyl-1-phenylpropan-2-amine hydrate | C. 7-chloro-1-tetralone (III) 101 g (0.51 mole) of (II) is added to 1.25 kg polyphosphoric acid and the mixture is heated to 70° with stirring. The temperature rises spontaneously so heating is reduced, maintaining an internal temperature between 90°-100° for a total reaction time of one hour. The rust-colored solution is poured into 1.2 liters of ice water, stirred for 30 minutes and the crude product is filtered. The light yellow product is then taken up in ether (2.0 liters) and washed successively with water (1.0 liter), 5percent sodium hydroxide (1.0 liter), water (1.0 liter), 5percent acetic acid (500 ml), 5percent sodium bicarbonate (500 ml) and water (1.0 liter). The organic phase is dried over anhydrous sodium sulfate, filtered and evaporated. Yield: 82.0 g (89.3percent), mp 92°-93°. The product is dried overnight in vacuo at room temperature. |
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