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CAS No. : | 60031-08-5 | MDL No. : | MFCD02179295 |
Formula : | C10H8O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BIABIACQHKYEEB-UHFFFAOYSA-N |
M.W : | 176.17 | Pubchem ID : | 12341286 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.45 |
TPSA : | 54.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 1.17 |
Log Po/w (XLOGP3) : | 1.19 |
Log Po/w (WLOGP) : | 1.51 |
Log Po/w (MLOGP) : | 1.2 |
Log Po/w (SILICOS-IT) : | 2.11 |
Consensus Log Po/w : | 1.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.96 |
Solubility : | 1.94 mg/ml ; 0.011 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.93 |
Solubility : | 2.08 mg/ml ; 0.0118 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.574 mg/ml ; 0.00326 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
90% | at 180℃; for 1 h; Neat (no solvent) | 6-Carboxy-1-indanone used as the starting material of example 206 was prepared according to the following procedure: 3- (4-carboxyphenyl) propionic acid (5 g, 0.026 mol), frash AICI3 (25 g, 7.2 eq, 0.187 mol), and NaCI (2.5 g, 10percent w/w of AICI3 used) were loaded into a 100 mL flask fitted with a condenser and internal thermometer going to the bottom of the flask. The flask was shaken briefly to mix the solids, then heated in an oil bath set to 190 °C. Internal temperature was held at or above 180° C for 1 h (reaction will fuse to form a dark brown liquid), then the mixture was cooled, and washed with water into a 2000 mL beaker containing ice. 180 mL of 6 M HCI and 250 mL of EtOAc were added. The layers were separated and the aqueous layer extracted with EtOAc (3 x 200 mL). Combined organic layers were washed with 2 M HCI, water, and brine, dried with MgS04, filtered and concentrated in vacuo to yield 6-carboxy-1-indanone (4.10 g, 90percent) as a light brown solid directly used for the next step synthesis. |
90% | Stage #1: at 190℃; for 2 h; Stage #2: With hydrogenchloride In water; ethyl acetate at 25℃; Cooling with ice bath |
Step 1: A mixture of compound 1 (82.4 mmol, 1.0 eq.), AlCl3 (593.8 mmol, 7.2 eq.) and NaCl (10percent w/w of AlCl3 used) was heated at 190° C. for 2 h. The reaction mixture was cooled to 25° C., the tacky mass was dissolved in ice-cold water and the solution was shaken with crushed ice in a 5 l glass beaker. A mixture of 600 ml of a 6 N HCl and 750 ml of ethyl acetate was added to the reaction mixture. The organic phase was separated off and the aqueous phase was extracted with ethyl acetate (3*650 ml). The combined organic phases were washed with 2 M HCl (100 ml), water (2*100 ml) and sat. NaCl solution (100 ml) and dried over sodium sulfate. The solvent was concentrated in vacuo in order to obtain the desired product 2. Yield: 90percent |
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