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CAS No. : | 4506-66-5 | MDL No. : | MFCD00012970 |
Formula : | C6H14Cl4N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BZDGCIJWPWHAOF-UHFFFAOYSA-N |
M.W : | 284.01 | Pubchem ID : | 78260 |
Synonyms : |
|
Chemical Name : | Benzene-1,2,4,5-tetraamine tetrahydrochloride |
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 71.92 |
TPSA : | 104.08 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.4 |
Log Po/w (WLOGP) : | 3.26 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | -1.01 |
Consensus Log Po/w : | 1.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.43 |
Solubility : | 0.106 mg/ml ; 0.000372 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.23 |
Solubility : | 0.0168 mg/ml ; 0.0000592 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -0.93 |
Solubility : | 33.1 mg/ml ; 0.117 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.46 |
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 |
---|---|---|
81% | Stage #1: With tin; Degussa F101 catalyst; hydrogen In ethanol at 80.5℃; for 2 h; Autoclave; Inert atmosphere Stage #2: With hydrogenchloride In ethanol; water at 15℃; |
1,2,4,5-tetraminobenzene and its mineral and organic acid salts are susceptible to oxidation and should be handled in an inert atmosphere. To a 2 gallon autoclave was added 480 g of 1,5-diamino-2,4-dinitrobenzene, 5.5 g of T\tin powder, and 9.6 g of Degussa F101 Pt/C catalyst. The clave was then sealed, purged with nitrogen, and had added to it 2000 mL of nitrogen sparged ethanol. The clave was heated to 70° C. and pressurized to 300 psi with hydrogen and then kept at 80.5° C. and 300 psi for 2 h. After 2 h, the claves contents were pushed through a solids filter and into a precipitation vessel where they were cooled to 15° C. and the product precipitated with the addition 1400 mL of 12.1M HCl. The precipitated solids were collected, washed with 12.1 M HCl and ethanol, and partially dried on the filter at 40° C. with nitrogen and vacuum. This afforded 557.3 g (81percent yield) of 1,2,4,5-tetraminobenzene tetrahydrochloride.; The 1,2,4,5-tetraminobenzene tetrahydrochloride can be further purified by crystallization from aqueous with concentrated hydrochloric acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 20 - 100℃; for 36h; | To a 50 mL round bottom flask was added 1,2,4,5-tetraaminobenzene hydrochloride 1 (284 mg), formic acid (10 mL) at room temperature. The reaction was heated to 100 C for 36 hours. Cooled to room temperature, neutralized to neutral with NaOH solution, filtered and dried. The precipitate was transferred to 50 mL standard Schlenk vials, NaH (80 mg, 60%), 5 mL of toluene, followed by heating to 110 C under nitrogen. After cooling to room temperature, 1-bromobutane (1 mL) and DMF (5 mL) were added, and the mixture was heated to 110C for 4 hours to disappear the starting material. After cooling to room temperature, the inorganic salt was removed by filtration and recrystallized from methylene chloride-methanol to give tetrabutylbenzobisimidazole bromide salt 3a. Yield: 530 mg, 98% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; In ethanol; at 20℃;Reflux; | Example 3 [Synthesis of a compound shown by the formulas (B-1) and (B-3)]; Synthesis was performed by the following synthesis scheme. [Show Image] [Show Image] (1) Synthesis of a mixture of (Intermediate Ba) and (Intermediate Bb); To the mixture of 2.8 g of ninhydrin, 0.86 g of sodium acetate and 100 ml of ethanol with the mixture being stirred at room temperature, a solution of 1.5 g of 1,2,4,5-benzenetetramine tetrahydrochloride and 20 ml of ethanol was added dropwise. After the dropwise addition, stirring under reflux was performed for 2 hours. After cooling to room temperature, a deposited yellow solid was filtered off, washed with water and ethanol, and dried, whereby 1.8 g of a compound was obtained. As a result of mass spectroscopy of the resulting compound, a peak was observed at M/Z=386. As a result of the 1H-NMR measurement, a spectrum derived from the heteroaromatic ring was observed at 7.6 to 8.4 ppm. However, the mixture ratio of the compound (B-1) and the compound (B-3) could not be determined. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 3 [Synthesis of a compound shown by the formulas (B-1) and (B-3)]; Synthesis was performed by the following synthesis scheme. [Show Image] [Show Image] (1) Synthesis of a mixture of (Intermediate Ba) and (Intermediate Bb); To the mixture of 2.8 g of ninhydrin, 0.86 g of sodium acetate and 100 ml of ethanol with the mixture being stirred at room temperature, a solution of 1.5 g of 1,2,4,5-benzenetetramine tetrahydrochloride and 20 ml of ethanol was added dropwise. After the dropwise addition, stirring under reflux was performed for 2 hours. After cooling to room temperature, a deposited yellow solid was filtered off, washed with water and ethanol, and dried, whereby 1.8 g of a compound was obtained. As a result of mass spectroscopy of the resulting compound, a peak was observed at M/Z=386. As a result of the 1H-NMR measurement, a spectrum derived from the heteroaromatic ring was observed at 7.6 to 8.4 ppm. However, the mixture ratio of the compound (B-1) and the compound (B-3) could not be determined.; (1) Synthesis of a mixture of (B-1) and (B-3); 0.3 g of malononitrile and 100 ml of pyridine was added to 1.7 g of the mixture of the (intermediate Ba) and the (intermediate Bb) which had been synthesized above, and the resultant was stirred under reflux for 12 hours. After cooling to room temperature, an orange crystal was filtered off, washed with hydrochloric acid, water and acetonitrile. The solid was purified through sublimation, whereby 1.5 g of a compound was obtained. The IR of this compound was measured. The results showed that the absorption derived from a carbonyl group disappeared and the absorption of a cyano group was newly observed at 2290 cm-1. As a result of mass spectroscopy, a peak was observed at M/Z=482. Elementary analysis: C30H10N8, calculated value: C, 74.69; H, 2.09; N, 23.23, actually measured value: C, 74.75; H, 2.25; N 23.39. The reduction potential of this compound was measured by the cyclic voltammetry as in Example 1. The reduction potential of the mixture of (B-1) and (B-3) was -0.9 V(vsFc+/Fc). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With tin; sodium dithionite; sodium hydroxide; In water; at 15 - 55℃; for 2.25h;Inert atmosphere;Product distribution / selectivity; | This example demonstrates a larger-scale preparation of a high-purity complex of 1,2,4,5-tetraminobenzene with 2,5-dihydroxyterephthalic acid dipotassium salt in the presence of Sn powder and sodium hydrosulfite as reducing agents.TAB.4HCl (45.12 g, 0.159 mol, 1.1 equiv) was added to a 500 mL reactor along with tin powder (0.257 g, 0.00217 mol, 0.015 equiv) and purged with nitrogen to ensure an inert atmosphere. To this vessel was added deaerated water (300 g). The solution was heated to 55° C. In a separate 1 L vessel, K2DHTA (39.62 g, 0.144 mol, 1 equiv), sodium hydrosulfite (0.629 g, 0.0036 mol, 0.025 eq) and NaOH (13.866 g, 0.347 mol, 2.4 equiv) were combined, purged thoroughly with nitrogen, dissolved in water (430 g) and heated to 55° C. The TAB.4HCl solution was added to the K2DHTA/NaOH solution over 45 minutes which resulted in the formation of a flocculant light yellow precipitate. This mixture was then cooled to 15° C. over 90 minutes while being stirred. The light yellow solid was recovered by filtration, washed with water (200 mL) and methanol (250 mL), and was dried overnight at 40° C. This provided 48.4 g (100percent) of a beige solid. NMR analysis indicated a 1.00:1.00 ratio of TAB to DHTA. |
Tags: 4506-66-5 synthesis path| 4506-66-5 SDS| 4506-66-5 COA| 4506-66-5 purity| 4506-66-5 application| 4506-66-5 NMR| 4506-66-5 COA| 4506-66-5 structure
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