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CAS No. : | 923-42-2 | MDL No. : | MFCD00152304 |
Formula : | C7H10O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LOGBRYZYTBQBTB-UHFFFAOYSA-N |
M.W : | 190.15 | Pubchem ID : | 222467 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 41.08 |
TPSA : | 111.9 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) : | -8.09 cm/s |
Log Po/w (iLOGP) : | 0.05 |
Log Po/w (XLOGP3) : | -0.89 |
Log Po/w (WLOGP) : | 0.03 |
Log Po/w (MLOGP) : | -0.33 |
Log Po/w (SILICOS-IT) : | -0.57 |
Consensus Log Po/w : | -0.34 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.06 |
Solubility : | 165.0 mg/ml ; 0.866 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.98 |
Solubility : | 20.0 mg/ml ; 0.105 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.73 |
Solubility : | 1030.0 mg/ml ; 5.41 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.47 |
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 |
---|---|---|
With sulfuric acid; In dichloromethane; for 6.5h;Reflux; | Step A: trimethyl butane-1 ,2,4-tricarboxylate: Sulfuric acid (0.620 mL, 11.6 mmol) was addedto a mixture of <strong>[923-42-2]1,2,4-butanetricarboxylic acid</strong> (30.0 g, 158 mmol) in Methanol (50 mL)/1,2-Dichloroethane (140 mL). The mixture was heated at reflux for 6.5 hours, then was allowed tostand at RT overnight. The solvent was evaporated. Then 200 mL benzene was added to theresidue followed by slow addition of cold saturated NaHC03 solution with vigorous stirring. The phases were separated. The aqueous phase was extracted with benzene (1 x 1 OOmL ). The organicextracts were combined, washed with brine, dried (MgS04), filtered, and the solvent wasevaporated to afford the title compound. | |
With sulfuric acid; In 1,2-dichloro-ethane; for 6.5h;Reflux; | General procedure: Sulfuric acid (0.620 mL, 11.6 mmol) was added to a mixture of <strong>[923-42-2]1,2,4-butanetricarboxylic acid</strong> (30.0 g, 158 mmol) in Methanol (50 mL)/1,2-Dichloroethane (140 mL). The mixture washeated at reflux for 6.5 hours, then was allowed to stand at RT overnight. The solvent was evaporated. Then 200mL benzene was added to the residue followed by slow addition of cold saturated NaHCO3 solution with vigorousstirring. The phases were separated. The aqueous phase was extracted with benzene (1x100mL). The organicextracts were combined, washed with brine, dried (MgSO4), filtered, and the solvent was evaporated to afford thetitle compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With sulfuric acid; for 24.0h;Heating / reflux; | Example 22; N1,N6-Bis-[2-(N-(2,3-dihydroxy-propyl)-5-(2-hydroxy-acetylamino)-2,4,6- triiodo-isophthalylamino)-hexyll]-N4'-(2,3-dihydroxy-propyl)-5-(2-hydroxy- acetylamino)-2,4,6-triiodo-isophthalamide; a) 3-ethoxycarbonylhexanedioic acid diethyl ester; To an ethanolic solution of 3-carboxyhexanedioic acid (10 g) was added a few drops of cone, sulphuric acid. The mixture was heated at reflux for 24 hours. After Aquesous work up and extraction in to DCM concentration of the dried organic layer yielded a clear oil. This was found to be 3-ethoxycarbonylhexanedioic acid diethyl ester by NMR in quantitative yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In one embodiment of the invention, x of formula I may be 3 and the acid may be tricarboxylic acids such as: n-butane-1,2,4,-tricarboxylic acid n-pentane-1,2,3-tricarboxylic acid n-pentane-1,3,5-tricarboxylic acid n-pentane-1,3,3-tricarboxylic acid n-butane-1,2,5-tricarboxylic acid 3-methyl-n-pentane-1,3,5-tricarboxylic acid 5-phenyl-n-pentane-1,3,5-tricarboxylic acid n-nonane-1,5,9-tricarboxylic acid n-nonane-1,2,3-tricarboxylic acid ... |
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