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CAS No. : | 610-09-3 | MDL No. : | MFCD00064949 |
Formula : | C8H12O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QSAWQNUELGIYBC-OLQVQODUSA-N |
M.W : | 172.18 | Pubchem ID : | 245564 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.0 |
TPSA : | 74.6 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.74 cm/s |
Log Po/w (iLOGP) : | 0.86 |
Log Po/w (XLOGP3) : | 0.86 |
Log Po/w (WLOGP) : | 0.96 |
Log Po/w (MLOGP) : | 0.54 |
Log Po/w (SILICOS-IT) : | 0.29 |
Consensus Log Po/w : | 0.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.32 |
Solubility : | 8.29 mg/ml ; 0.0482 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.01 |
Solubility : | 1.68 mg/ml ; 0.00977 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | 0.17 |
Solubility : | 255.0 mg/ml ; 1.48 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
95.5% | With sodium hydroxide; In water; at 150℃; under 2280.15 Torr; for 72h;Autoclave; | Weigh tap water220 g In a 500 mL stainless steel autoclave, 126 g of NaOH solids were added in portions followed by 70 g of cis-1,2-cyclohexanedioic acid, sealed, and then heated to 150 C. The pressure of the reaction system reached 3 atm and The reaction was stirred at this temperature for 72 hours and the HPLC trace was followed until the conversion exceeded 95%. Cool to room temperature and add140 g of tap water, add concentrated hydrochloric acid (250 g) under stirring until rho Eta = 1-2, a large amount of white solid precipitated, cooled to 25 C, filtered and the filter cake washed with 140 g of water and vacuum dried to give 68 Gram white solid, the test shows that containing 2% of the raw materials, with 50ml ethanol beating, filtration, drying, to get 65 grams of 99.5% of trans-1,2-cyclohexanedioic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | In acetonitrile; at 80℃; | E5.3. Synthesis of spiro [naphthof 1 ,2-b] [ 1 ,41 oxa1hiine-2,4'-piperidmiuml -5 ,6-dione cis-2- carboxycyclohexanecarboxylate (Compound 14)To a mixture of spiro[naphmo[l,2-b][l,4]oxathiine-2,4'-piperidine]-5,6-dione (0.5g, 1.66 mmol) and acetonitrile (20 ml) which had been preheated to 80 0C was added a preheated (80 0C ) solution of c/s-cyclohexane-l,2-dicarboxylic acid (0.286 ml, 1.66 mmol) in acetonitrile (20 ml). The reaction mixture was stirred overnight at 80 0C. The resulting purple precipitate was filtered, washed with acetonitrile, and dried under reduced pressure to afford the product as a purple solid (0.472 g, 60 %). M.p.=204-2070C; 400 MHz 1H NMR (DMSOd6) delta: 7.90-7.87 (m, IH), 7.83-7.81 (m, IH), 7.78- 7.73 (m, IH), 7.58-7.54 (m, IH), 3.16-3.11 (m, 4H), 3.07-3.00 (m, 2H), 2.53-2.48 (m, 2H), 2.11-2.05 (m, 2H), 1.88-1.75 (m, 4H), 1.52-1.40 (m, 4H), 1.33-1.29 (m, 2H); LCMS: 302 [M+H]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 1,2-dimethoxyethane; hexane; ethyl acetate; | EXAMPLE 2 Preparation of Cis-(+-)-perhydrophthalic acid, 2,4-cyclolactone A solution was prepared by dissolving 60 g. of cis-(+-)-5-iodoperhydrophthalic acid, 2,4-cyclolactone in 200 ml. of 1,2-dimethoxyethane. To this solution was added 70.8 g. of tri-n-butyltinhydride. The reaction mixture was kept at room temperature for 3 days and was then poured into 10% aqueous sodium bicarbonate. The aqueous mixture was extracted thoroughly with ether, and the ether extract itself extracted with 10% aqueous sodium bicarbonate. The bicarbonate solutions were combined and then acidified with hydrochloric acid. The now-acidic layer was extracted with a 1:3 isopropanol/chloroform solvent mixture. The organic extract was evaporated to dryness to give a solid yellow residue weighing 34.1 g. Recrystallization of the solid from ethyl acetate/hexane gave 18.6 g of 1st crop and 10.4 g. of 2nd crop white crystalline cis-(+-)-perhydrophthalic acid, 2,4-cyclolactone. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium hydroxide; In water; at 70℃; for 0.833333h; | Cis-1,2-cyclohexane dicarboxylic acid (0.058mol, 8.94g) and water (200mL) was added to a round bottom flask with a mechanical stirrer, 500mL, and stirred at 50 20 minutes to fully dissolve , 100mL water was added NaOH (0.116mol, 4.64g) and heated to 70 deg.] C and stirred for 50 minutes. The reaction mixture was poured into an evaporating dish, 110 dried in a forced air oven for 5 hours, remove, after grinding to give a white powder 9.76 g, 85% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With sodium hydroxide; In water; at 100℃; for 72h;High pressure; | A mixture of L (21.0mg, 0.1mmol), Zn(NO3)2·6H2O (29.7mg, 0.1mmol), 1,2-H2CHDA (17.2mg, 0.1mmol) and NaOH (8.0mg, 0.2mmol) in 10mL of H2O was sealed in a 16mL Teflon lined stainless steel container and heated at 100C for 3d. After the reaction mixture was cooled to room temperature, block crystals of 1 were collected with a yield of 49% by filtration and washed with water and ethanol several times. Anal. Calc. for C20H20N4O4Zn: C, 53.89, H, 4.52, N, 12.57. Found: C, 53.71, H, 4.68, N, 12.36%. IR (KBr pellet, cm-1): 3423 (w, br), 3107-2852 (m), 1572 (s), 1474 (s), 1447 (s), 1421 (s), 1347 (m), 1296 (m), 1195 (w), 1142 (s), 971 (m), 876 (w), 838 (m), 649 (m), 589 (w), 501 (w), 416 (w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | With sodium hydroxide; at 100℃; for 72h;High pressure; | General procedure: A mixture of L (21.0mg, 0.1mmol), Zn(NO3)2·6H2O (29.7mg, 0.1mmol), 1,2-H2CHDA (17.2mg, 0.1mmol) and NaOH (8.0mg, 0.2mmol) in 10mL of H2O was sealed in a 16mL Teflon lined stainless steel container and heated at 100C for 3d. After the reaction mixture was cooled to room temperature, block crystals of 1 were collected with a yield of 49% by filtration and washed with water and ethanol several times. Anal. Calc. for C20H20N4O4Zn: C, 53.89, H, 4.52, N, 12.57. Found: C, 53.71, H, 4.68, N, 12.36%. IR (KBr pellet, cm-1): 3423 (w, br), 3107-2852 (m), 1572 (s), 1474 (s), 1447 (s), 1421 (s), 1347 (m), 1296 (m), 1195 (w), 1142 (s), 971 (m), 876 (w), 838 (m), 649 (m), 589 (w), 501 (w), 416 (w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With sodium hydroxide; at 180℃; for 72h;High pressure; | General procedure: A mixture of L (21.0mg, 0.1mmol), Zn(NO3)2·6H2O (29.7mg, 0.1mmol), 1,2-H2CHDA (17.2mg, 0.1mmol) and NaOH (8.0mg, 0.2mmol) in 10mL of H2O was sealed in a 16mL Teflon lined stainless steel container and heated at 100C for 3d. After the reaction mixture was cooled to room temperature, block crystals of 1 were collected with a yield of 49% by filtration and washed with water and ethanol several times. Anal. Calc. for C20H20N4O4Zn: C, 53.89, H, 4.52, N, 12.57. Found: C, 53.71, H, 4.68, N, 12.36%. IR (KBr pellet, cm-1): 3423 (w, br), 3107-2852 (m), 1572 (s), 1474 (s), 1447 (s), 1421 (s), 1347 (m), 1296 (m), 1195 (w), 1142 (s), 971 (m), 876 (w), 838 (m), 649 (m), 589 (w), 501 (w), 416 (w). |
Tags: 610-09-3 synthesis path| 610-09-3 SDS| 610-09-3 COA| 610-09-3 purity| 610-09-3 application| 610-09-3 NMR| 610-09-3 COA| 610-09-3 structure
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