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CAS No. : | 64-02-8 | MDL No. : | MFCD00150027 |
Formula : | C10H12N2Na4O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UEUXEKPTXMALOB-UHFFFAOYSA-J |
M.W : | 380.17 | Pubchem ID : | 6144 |
Synonyms : |
EDTA tetrasodium
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.29 |
TPSA : | 167.0 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -12.79 cm/s |
Log Po/w (iLOGP) : | -49.43 |
Log Po/w (XLOGP3) : | -5.88 |
Log Po/w (WLOGP) : | -7.41 |
Log Po/w (MLOGP) : | -1.79 |
Log Po/w (SILICOS-IT) : | -2.44 |
Consensus Log Po/w : | -13.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 2.23 |
Solubility : | 65100.0 mg/ml ; 171.0 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 3.04 |
Solubility : | 420000.0 mg/ml ; 1110.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 1.53 |
Solubility : | 12900.0 mg/ml ; 33.9 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.14 |
Signal Word: | Danger | Class: | N/A |
Precautionary Statements: | P260-P264-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P314-P501 | UN#: | N/A |
Hazard Statements: | H302+H332-H318-H373 | 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 |
---|---|---|
44% | With iodine; sodium carbonate; magnesium;Zinc chloride; tetrakis(triphenylphosphine)palladium (0); In tetrahydrofuran; water; | PREPARATION 38 Synthesis of 3-(4-cyanophenyl)-2,6-dimethylpyridine A solution of <strong>[3430-31-7]3-bromo-2,6-dimethylpyridine</strong> (5.58 g, 30 mmol) in anhydrous tetrahydrofuran (20 ml) was added to a stirred suspension of magnesium turnings (0.8 g, 33 mmol) and a single crystal of iodine in anhydrous tetrahydrofuran (15 ml) under a nitrogen atmosphere at the reflux temperature. Stirring was continued at reflx for an additional 1 hour. On cooling to ambient temperature, a solution of dry zinc chloride (4.1 g, 30 mmol) in anhydrous tetrahydrofuran (40 ml) was added to the stirred reaction mixture via cannula, followed by addition of tetrakistriphenylphosphine palladium (0.2 g, 17 mmol) and a solution of 4-bromobenzonitrile (2.34 g, 13 mmol) in anhydrous tetrahydrofuran (5 ml). The reaction mixture was stirred at reflux for 1 hour. On cooling to ambient temperature, the reaction mixture was partitioned between methylene chloride (200 ml) and a solution of ethylenediaminetetraacetic acid disodium salt (8 g) and sodium carbonate (10 g) in water (500 ml). The organic extract was separated, dried over magnesium sulphate and concentrated under reduced pressure to an oil. This oil was `flash` chromatographed on Merck 60 Kieselgel, eluding with ether:hexane:diethylamine (25:75:2). Product-containing fractions were combined and concentrated to ca. 10 ml. The ensuing crystalline precipitate was filtered, washed. with ether and air-dried to give the title compound (1.2 g, 44%). 1 H-NMR (CDCl3) inter alia: 2.50 and 2.62 (each 3H, s), 7.12 and 7.43 (each 1H, d, J=8 Hz), 7.47 and 7.77 (each 2H, d, J=9 Hz). |
44% | With iodine; sodium carbonate; magnesium;Zinc chloride; tetrakis(triphenylphosphine)palladium (0); In tetrahydrofuran; water; | Preparation 38 Synthesis of 3-(4-cyanophenyl)-2,6-dimethylpyridine A solution of <strong>[3430-31-7]3-bromo-2,6-dimethylpyridine</strong> (5.58 g, 30 mmol) in anhydrous tetrahydrofuran (20 ml) was added to a stirred suspension of magnesium turnings (0.8 g, 33 mmol) and a single crystal of iodine in anhydrous tetrahydrofuran (15 ml) under a nitrogen atmosphere at the reflux temperature. Stirring was continued at reflux for an additional 1 hour. On cooling to ambient temperature, a solution of dry zinc chloride (4.1 g, 30 mmol) in anhydrous tetrahydrofuran (40 ml) was added to the stirred reaction mixture via cannula, followed by addition of tetrakistriphenylphosphine palladium (0.2 g, 17 mmol) and a solution of 4-bromobenzonitrile (2.34 g, 13 mmol) in anhydrous tetrahydrofuran (5 ml). The reaction mixture was stirred at reflux for 1 hour. On cooling to ambient temperature, the reaction mixture was partitioned between methylene chloride (200 ml) and a solution of ethylenediaminetetraacetic acid disodium salt (8 g) and sodium carbonate (10 g) in water (500 ml). The organic extract was separated, dried over magnesium sulphate and concentrated under reduced pressure to an oil. This oil was -flash- chromatographed on Merck 60 Kieselgel, eluding with ether:hexane:diethylamine (25: 75: 2). Product-containing fractions were combined and concentrated to ca. 10 ml. The ensuing crystalline precipitated was filtered, washed with ether and air-dried to give the title compound (1.2 g, 44%). 1H-NMR (CDCl3) inter alia: 2.50 and 2.62 (each 3H, s), 7.12 and 7.43 (each 1H, d, J = 8Hz), 7.47 and 7.77 (each 2H, d, J = 9Hz). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With iodine; magnesium;Zinc chloride; In tetrahydrofuran; water; | EXAMPLE 1 7-(2,6-Dimethylpyrid-3-yl)-1,2,3,5-tetrahydroimidazo(2,1-b)quinazolin-2-(1H)-one, 0.5 H2 O STR11 A solution of <strong>[3430-31-7]3-bromo-2,6-lutidine</strong> (1.31 g) in tetrahydrofuran (THF) (3 cm3) was added dropwise to a stirred suspension of magnesium (0.187 g) in THF (4 cm3) under nitrogen at reflux. After ca 20% of the addition a crystal of iodine was introduced and the remainder of the <strong>[3430-31-7]3-bromo-2,6-lutidine</strong> was then added. After a further 0.5 hours at reflux followed by cooling a solution of anhydrous zinc chloride (0.95 g) in THF (5 cm3) was added. A mixture of 7-iodo-1,2,3,5-tetrahydroimidazo(2,1-b)quinazolin-2-(1H)-one (0.94 g) and tetrakis (triphenylphosphine) palladium (O) (0.03 g) was added and the mixture was heated under reflux for 2.5 hours. The cooled solution was evaporated in vacuo and the residue partitioned between chloroform:methanol, 9:1 (100 cm3), and a solution of ethylenediaminetetraacetic acid disodium salt (5.2 g) in water (100 cm3). The organic phase was discarded and the aqueous phase was further extracted with chloroform:methanol, 9:1 (2*50 cm3). The organic phases were again discarded and the aqueous phase was basified to pH9 with saturated sodium carbonate solution, and extracted with chloroform:methanol, 9:1 (4*60 cm3). The combined organic extracts from the last extractions were dried (MgSO4) and evaporated in vacuo to afford a solid which was chromatographed on silica (Merck "MK 60.9385" [Trade Mark]) eluding with chloroform:methanol, 19:1. Combination and evaporation of the appropriate fractions yielded a solid (0.65 g) which was recrystallized from chloroform-isopropanol to give the title compound, m.p. 330-332 (0.25 g). Analysis %: Found: C,67.9; H,5.5; N,18.9; Calculated for C17 H16 N4 O.0.5 H2 O: C,67.8; H,5.7; N,18.6. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Zinc chloride; In tetrahydrofuran; hexane; water; | EXAMPLE 4 7-(<strong>[6086-21-1]1-Methyl-1,2,4-triazol</strong>-5-yl)-1,2,3,5-tetrahydroimidazo(2,1-b)-quinazolin-2-(1H)-one, H2 O STR13 n-Butyl lithium (6.6 cm3 of a 1.6M solution in n-hexane) was added to a stirred solution of 1-methyl-1,2,4-triazole (0.83 g) in THF (20 cm3) at -70° under nitrogen. After stirring for 1 hour at -70° the white syspension was treated with a solution of anhydrous zinc chloride (4.1 g) in THF (20 cm3) and the mixture was warmed to room temperatue. 7-Iodo-1,2,3,5-tetrahydroimidazo(2,1-b)quinazolin-2-(1H)-one (1.33 g) and tetrakis (triphenylphosphine)palladium (O) (0.05 g) were added and the mixture was heated under reflux for 6 hours. The cooled solution was evaporated in vacuo and the residue partitioned between dichloromethane:methanol, 9:1 (200 cm3), and a solution of ethylenediaminetetraacetic acid disodium salt (10 g) in water (200 cm3). The aqueous phase was further extracted with dichloromethane:methanol, 9:1 (2*150 cm3), and the combined and dried (MgSO4) organic phases were evaporated in vacuo to give a solid which was chromatographed on silica (Merck "MK 60.9385" [Trade Mark]) eluding with chloroform:methanol:aqueous ammonia (S.G. 0.880), 90:10:1. Combination and evaporation of appropriate fractions afforded a solid (0.36 g) which was recrystallized from chloroform-methanol to give the title compound, m.p. 340°-343° (0.16 g). Analysis percent: Found: C,54.7; H,4.3; N,28.9; Calculated for C13 H12 N6 O.H2 O: C,54.5; H,4.9; N,29.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EDTA disodium salt 0.070 Phase B Glycerine 99% USP 1.000 Cyamposis Tetragonoloba (Guar) Gum 0.300 Structurant Blend 30.000 Phase C Uvinul MS 40 Powder 0.200 |