Structure of 6046-93-1
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CAS No. : | 6046-93-1 |
Formula : | C4H8CuO5 |
M.W : | 199.65 |
SMILES Code : | CC([O-])=O.CC([O-])=O.[H]O[H].[Cu+2] |
MDL No. : | MFCD00149570 |
InChI Key : | NWFNSTOSIVLCJA-UHFFFAOYSA-L |
Pubchem ID : | 165397 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H302-H315-H317-H318-H335-H410 |
Precautionary Statements: | P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 |
Class: | 9 |
UN#: | 3077 |
Packing Group: | Ⅲ |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.5 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 26.16 |
TPSA ? Topological Polar Surface Area: Calculated from |
89.49 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
-29.13 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.89 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-2.55 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.37 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.48 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-6.89 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.52 |
Solubility | 60.7 mg/ml ; 0.304 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.51 |
Solubility | 62.1 mg/ml ; 0.311 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.53 |
Solubility | 683.0 mg/ml ; 3.42 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
Yes |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-8.15 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
2.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.0 |
* 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 |
---|---|---|
99% | In ethanol; dichloromethane;Reflux; | meso-Tetraphenylporphyrin (TPP)(2 g, 3.25 mmol) was dissolved in CH2Cl2 (160 mL) and methanol (50 mL). Cu(OAc)2·H2O (1.2 g,5.85 mmol) was added and the mixture was heated to reflux for 2 h until all starting material wasconsumed (TLC, UV-vis). Solvents were evaporated to give a red-purple residue that was filteredthrough a short plug of silica. After filtration, the product 3 was obtained as a dark purple sparklingsolid (2.2 g, 3.25 mmol, 99%) |
96% | With sodium acetate; potassium carbonate; In N,N-dimethyl-formamide; chlorobenzene; at 150.0℃; | General procedure: In a 250mL distillation flask, 5,10,15,20-tetraphenylporphyrin (H2TPP) (0.50g, 0.81mmol) and NaOAc (0.30g, 3.6mmol) was stirred in 75mL of chlorobenzene and 50mL of DMF. After the addition of two equivalents of metal acetate, a Soxhlet extractor with a cellulose filter thimble filled with ?3g of K2CO3 was attached to the distillation flask. The assembly was completed with a condenser on the top of the extractor; and then the mixture was heated to reflux at 150C overnight. The reaction extent was monitored by TLC or UV-Vis until all the H2TPP was consumed. After the reaction was compete, the solvent was removed under vacuum. The remaining solid was dissolved in 150mL of chloroform, and washed with water (50mL×3). The organic layer was further washed with a saturated sodium bicarbonate solution (50mL×3), and then dried over K2SO4. After removal of the solvent in vacuo, the solid was recrystallized from chloroform/heptane. |
96% | With potassium carbonate; In N,N-dimethyl-formamide; chlorobenzene; at 150.0℃; | A mixed solvent of 75 ml of chlorobenzene and 50 ml of N,N-dimethylformamide (DMF) was added to a 250 ml three-neck distillation flask. Add 5,10,15,20-tetraphenylporphyrin (H2TPP) (0.50 g, 0.81 mmol) start stirring, after the solid is dissolved, add an appropriate amount of copper acetate monohydrate (Cu(OAc)2*H2O) (0.324 g 1.62 mmol). Put about 3g of potassium carbonate (K2CO3) in the alkali storage chamber, the mixture in the reaction kettle was heated to 150 C and kept under reflux. The progress of the reaction (UV-Vis) is monitored by thin layer chromatography (TLC) or ultraviolet visible absorption spectroscopy until the complete reaction of H2TPP is completed. The solvent is distilled off under vacuum. The remaining solid was dissolved in 150 ml of chloroform. Wash three times with 50 ml of water each time, then collect these liquids in a static layer. The organic layer was further washed three times with 50 ml of saturated sodium bicarbonate solution. Then dried with potassium sulfate (K2SO4), The solvent is distilled off under vacuum. The remaining solid was recrystallized from chloroform/heptane. A purple crystalline solid product of 0.526 g was obtained in a yield of 96%. |
757 mg | In methanol; dichloromethane; at 20.0℃; for 1.5h;Inert atmosphere; | General procedure: A solution of Cu(OAc)2·H2O (4.6 mmol) in methanol (10 mL) was added to a solution of corresponding porphyrin (1.15 mmol) in methylene chloride (50 mL). The resulting mixture was stirred flor 1.5 h at room temperature with TLC monitoring (CHCl3-hexane 1:2). Then the reaction mixture was poured into water and extracted with methylene chloride. The organic layer was dried over Na2SO4, and the solvent was removed under reduced pressure. The residue was used without purification. 5,10,15,20-(tetraphenylporphyrinato)copper(II) (13) [56] (757 mg,yield 97%). UV-Vis (CH2Cl2) >max, (j10-3) nm: 414 (611), 539 (29).APCI-MS Found: [M]+ 676.16; ?C44H28CuN4? requires [M]+ 676.26. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | at 100℃; for 96h;High pressure; Autoclave; | Atr (16.8 mg, 0.2 mmol), Cu(OAc)2H2O (40.0 mg, 0.2 mmol), and <strong>[68-04-2]sodium citrate</strong> (29.4 mg, 0.1 mmol) were dissolved in doubly deionized water (8.0 mL). The resulting mixture was then transferred into a Parr Teflon-lined stainless steel vessel (23.0 mL) and heated at 100 C for 96 h under autogenous pressure. After the mixture was cooled to room temperature at a rate of 3.3 C h1, blue block-shaped crystals suitable for X-ray analysis were generated directly, washed with water, and dried in air. Yield: 50% based on CuII salt. Anal. Calc. for C16H28Cu4N8O20: C, 21.20; H, 3.11; N,12.36. Found: C, 20.20; H, 3.10; N, 12.37%. FT-IR (KBr, cm-1):3339 (br), 1606 (s), 1561 (s), 1423 (s), 1394 (s), 1319 (s), 1262(w), 1217 (m), 1081 (m), 1064 (m), 1022 (w), 914 (m), 859 (w), 706 (m), 625 (m), 551 (w), 472 (w), 413 (w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | In methanol; at 50℃; for 8h; | The complex of tnz, [Cu2(OAc)4(tnz)2], was prepared according to the methods described for mnz. Tnz (0.494 g, 2.00 mM) was added to a solution of Cu(OAc)2*H2O (0.399 g, 2.00 mM) in hot methanol (25 mL). The mixture was heated under reflux at ~50 C for 8 h. After a week, a green crystalline compound was obtained by slow evaporation of the solvent which was filtered and recrystallized. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
for 24h; | Complex 3 was prepared in the same way as 1 and 2 by mixing together one equivalent ofCu(OAc)2·H2O (0.2 g, 1.002 mmol) and two equivalents of <strong>[2305-79-5]4,5,6,7-tetrahydro-1H-indazole</strong>(0.2444 g, 2.004 mmol). The color of the reaction mixture changed from light blue to green.The stirring was continued for 24 h, and dark-green crystals of the desired complex wereobtained in concentrated solution of the reaction mixture which were characterized by X-raydiffraction. Keeping metal-to-ligand ratio 1 : 4, the reaction did not afford octahedral complexas in the case of 1 and 2. On the other hand, this ratio (fourfold excess of ligand) did not affectthe formation of final product 3 under the same experimental conditions. M.p. = 171-173 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | In methanol; at 80 - 90℃; for 48h; | 2-(2-Pyridyl) benzimidazole (0.5011 g,3.201 mmol) was weighed into a 100-mL round-bottom flask. Then, the 100-mL round-bottom flask was chargedwith anhydrous methanol, and the mixture was stirred todissolve to reagent. Then, 0.319.4 g (1.600 mmol) copperacetate monohydrate was added to the solution. Themixture was heated at reflux for 48 h. After completion ofthe reaction, the reaction was filtered while hot, and thefiltrate was naturally evaporated. A few days later, darkcrystals were precipitated. Yield: 45%, M.p: 140-142 C.IR (KBr, pellet): 3963, 3717, 3432, 3178, 2615, 2310,2182, 1973, 1644, 1268, 1166, 1086, 757, 536, 520,509.Elemental analysis: calc. for C28H28Cu2N4O8:C, 49.78;H, 4.18; N, 8.29; Found: C, 49.43; H, 4.58; N, 7.92%;MS(ESI-TOF) (m/z):calculated for C28H28Cu2N4O8[M + H]+ 676.6524; found 676.9492, [M + H]- 674.6365;found 674.6667. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | In methanol; N,N-dimethyl-formamide; for 48h;Reflux; | <strong>[130-85-8]Pamoic acid</strong> (0.194 g, 0.5 mmol) was dissolved by heating in DMF (5 mL). To this solution, Cu(OAc)2H2O (0.1 g, 0.5 mmol) in MeOH (10 mL) was added, followed by the addition of phenanthroline (0.16 g,1 mmol). The reaction mixture was refluxed for twodays to give a clear green solution. The reaction mixture was then cooled to room temperature. After two weeks, the green crystals formed in the mother liquor were filtered and analysed.[Cu(Phen)2(H2O)2]Pam2.5H2O: Color: green, Yield: 0.27 g(60percent). Elemental analysis data: Anal. (percent) Calculated for C47H34Cu-N4O83H2O(MW: 900.39 g/mol): C, 62.70; H, 4.48; N, 6.22. Found(percent): C, 62.10; H, 4.05; N, 5.96. IR (KBr, nu , cm1): 3200e3000, 1641,1553, 1514, 1505, 1451, 1353, 1232, 1141, 1104, 1091, 1013, 953, 868,836, 812, 722, 642, 599, 517, 490.3. |
Tags: 6046-93-1 synthesis path| 6046-93-1 SDS| 6046-93-1 COA| 6046-93-1 purity| 6046-93-1 application| 6046-93-1 NMR| 6046-93-1 COA| 6046-93-1 structure
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H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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The concentration of the dissolution solution you need to prepare is mg/mL