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* Storage: {[proInfo.prStorage]}
CAS No. : | 6046-93-1 | MDL No. : | MFCD00149570 |
Formula : | C4H8CuO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NWFNSTOSIVLCJA-UHFFFAOYSA-L |
M.W : | 199.65 | Pubchem ID : | 165397 |
Synonyms : |
|
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 : | 89.49 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) : | -8.15 cm/s |
Log Po/w (iLOGP) : | -29.13 |
Log Po/w (XLOGP3) : | -0.89 |
Log Po/w (WLOGP) : | -2.55 |
Log Po/w (MLOGP) : | -1.37 |
Log Po/w (SILICOS-IT) : | -0.48 |
Consensus Log Po/w : | -6.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.52 |
Solubility : | 60.7 mg/ml ; 0.304 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.51 |
Solubility : | 62.1 mg/ml ; 0.311 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.53 |
Solubility : | 683.0 mg/ml ; 3.42 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 | UN#: | 3077 |
Hazard Statements: | H302-H315-H317-H318-H335-H410 | Packing Group: | Ⅲ |
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 |
---|---|---|
48% | In ethanol; for 4h;Reflux; | General procedure: One mol equiv. of the corresponding transition metal salt was added to a solution of three mol equiv of <strong>[3366-95-8]secnidazole</strong> in 20 mL of ethanol (reagent grade) with constant stirring under reflux for 4 h, upon which the precipitate formed was collected by filtration. The remaining solution was concentrated and portions of hexane were added to further precipitate the product which was again collected by filtration. Both solids were combined and washed with portions of hexane and MeOH and dried overnight under vacuum resulting in microcrystalline product. Elemental Anal. Calc. for C22H34N6O14Cu2: C, 36.02; H, 4.67; N, 11.46. Found: C, 36.50; H, 4.49; N, 11.49%. Crystals suitable for X-ray diffraction were grown in a saturated ethanol solution at 298 K. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 25℃; | General procedure: 1 mmol of Cu(CH3COO)2·H2O in 10 mL of water was added dropwise to a mixed-ligand solution of 2,6-pyridinedicarboxylic acid (1 mmol) and the appropriate pyrimidine ligand (1 mmol) in 20 mL of water with stirring at room temperature. The solution was filtered and left standing at ambient temperature. After a few days blue crystals appeared. These were washed and dried at room temperature. Crystals for X-ray diffraction were used directly from the mother liquid. Yield ca. 75-85%. Elemental Anal. Calc. for C11H15CuN3O9 (1): C, 33.3; H, 3.8; N, 10.6. Found: C, 33.4; H, 3.9; N, 10.6%; for C11H9CuN5O7 (2): C, 34.2; H, 2.3; N, 18.1. Found: C, 34.1; H, 2.2; N, 18.1%; for C11H11ClCuN4O6 (3): C, 33.5; H, 2.8; N, 14.2. Found: C, 33.5; H, 2.7; N, 14.3%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94.9% | General procedure: A solution of 8AQ (1 mmol) dissolved in 70C methanol(30 mL) was added a solution of metal salts (1 mmol in 2mL methanol), and then heated for 45 min. Subsequently, asolution of 5Iu or 5Nu (1 mmol in 2 mL methanol) wasadded to the reaction mixture and heated for another 1 h.The formed solid product was collected by filtration, washed3-4 times with cold MeOH and dried under reduced preesureat room temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68.2% | General procedure: A solution of 8AQ (1 mmol) dissolved in 70C methanol(30 mL) was added a solution of metal salts (1 mmol in 2mL methanol), and then heated for 45 min. Subsequently, asolution of 5Iu or 5Nu (1 mmol in 2 mL methanol) wasadded to the reaction mixture and heated for another 1 h.The formed solid product was collected by filtration, washed3-4 times with cold MeOH and dried under reduced preesureat room temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | In methanol; at 20℃; | General procedure: Compounds 1 and 2 were prepared by a typical procedure as follows: To a solution of 2,3-pyridinedicarboxylic acid (0.167g, 1.0mmol) dissolved in methanol (20mL), copper(II) acetate monohydrate (0.10g, 0.5mmol) was added, causing the formation of blue precipitate. The mixture was stirred further and the corresponding amine (0.5mmol; dapt for 1 or aba for 2) was added in small portions. The obtained homogeneous solution was left overnight at room temperature. This resulted in the formation of blue precipitate, which was collected by filtration and dissolved in water or a water/pyridine mixture. Slow evaporation of this mixture in air yielded crystals of 1 and 2 in 3?4 days. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | In water; at 140℃; for 72h; | Complex 2 was prepared by following the procedure depicted for 1, butusing H2nph (42.2 mg, 0.2 mmol) in place of H2pydc. Green block-like crystals of 2, suitable for X-ray diffraction, were acquired at a yield of 48% based on Cu(OAc)2 * H2O. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | In methanol; at 50℃; | General procedure: Cu(CH3CO2)2·H2O (0.06 g, 0.3 mmol) and Nadicl ligand (0.18 g, 0.6 mmol) were dissolved in methanol(40 cm3) with continuous stirring at 50 C. Then 2-pyet (0.07 g, 0.6 mmol) was added. The resultingsolution was left for slow evaporation at room temperature, giving blue crystals after four days. Theformed crystals were filtered, washed with water, and dried at room temperature. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 120℃; for 24h;Autoclave; High pressure; | 0.5?mmol Orotic Acid, 0.5?mmol Cu(Ac)2·H2O, 0.5?mmol Zn(Ac)2·2H2O and 5?ml 25% ammonia solution was taken in a 7?ml Teflon reaction vessel. The reaction vessel was then placed in a stainless steel reactor and heated at 120?C in a high precision programmed oven at the heating rate of 20?C/h for a period of 24?h. After heating the reaction vessel was cooled at the same rate as it was heated. The blue clear solution thus obtained was filter and kept for crystallization at room temperature. After five days air stable blue block shaped crystals suitable for X-ray diffraction were collected. |
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. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | at 139.84℃; for 72.0h;Autoclave; High pressure; | Blue block crystals of 1 were synthesized by the following procedure: a mixture of <strong>[3807-81-6]H3nbta</strong> (0.1mmol, 0.026g), Cu(OAc)2·H2O (0.1mmol, 0.020g), bpfp (0.05mmol, 0.0148g) and deionized water (6mL) was sealed in a 25mL Teflon-lined stainless steel vessel and heated at 413K for three days and then cooling to room temperature. Crystals of 1 were collected by filtration and washed with distilled water in 56% yield (based on Cu). Anal. Cal for C50H44Cu3N10O24: C, 44.13; H, 3.24; N, 10.30; Found: C, 44.11; H, 3.26; N, 10.28. IR data (KBr, cm-1): 3671(w), 3525(w), 3406(w), 3098(w), 3081(w), 2920(w), 2868(w), 1636(s), 1597(s), 1573(m), 1516(m), 1456(m), 1419(s), 1338(s), 1279(m), 1250(m), 1167(m), 1153(m), 1063(m), 1001(s), 908(m), 841(s), 827(m), 763(m), 746(m), 717(s), 655(w), 651(w). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47.8% | In ethanol; water; at 110.0℃; for 8.0h;High pressure; Sealed tube; | General procedure: All chemicals and solvents were of reagent and used as received. Single crystal of complexes 1 and 2 were synthesized by hydrothermal method (Scheme 1). For complex 1, 2-HTP (0.0295g, 0.2mmol), CoSO4·7H2O (0.0876g, 0.3mmol) as a Lewis acid, H2SO4 (0.1ml, 2mol/L) and mixture solvent of H2O/ethanol (3ml) with a volume ratio of 2:1 were added to a rigid Pyrex tube. Note that the deionized water finally trickles in slowly along the wall of the tube, so as to push the chemicals attached to the wall into the bottom of the tube to make the reaction more complete. Shake well after the vacuum seal, then put into the drying oven and heat 8h under 110C, finally cool naturally to room temperature. Whereafter, pink needle-like complex 1 were deposited with a yield of 39.7%. When a similar procedure was performed but with another Lewis acid Cu(CH3COO)2·H2O (0.0417g, 0.2mmol) and CH3COOH (0.1ml, 2mol/L) in place of CoSO4·7H2O and H2SO4, respectively, dark needle-like complex 2 were obtained in a yield of 47.8%. IR (KBr): = 3441 (s), 1650 (m), 1478 (w), 1102 (s), 959 (w), 715 (w), 611 (m), 531 (w) cm-1 for complex 1; and = 3452 (s), 1607 (s), 1480 (w), 1387 (m), 1328 (m), 1147 (m), 1094 (m), 931 (w) cm-1 for complex 2 (Fig. S1). Elemental analyses (EA) experiment was conducted to determine the content of C, H, N element. Calculated for complex 1, C7H10CoN4O6S, Fw=337.18: C, 24.94; H, 2.99; N, 16.62%. Found: C, 25.42; H, 3.19; N, 18.43%; complex 2, C9H8CuN4O2, Fw=267.73: C, 40.38; H, 3.01; N, 20.93%. Found: C, 40.32; H, 3.07; N, 20.99%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | In ethanol; water; at 20℃; for 96h; | General procedure: A solution of 1 mmol (0.199 g) Cu(CH3COO)2*H2Oin water (10 mL) was added dropwise to the solution of1 mmol (0.200 g 2 for 9; 0.110 g 3 for 10; 0.108 g 4 for11; 0.139 g 5 for 12; 0.153 g 6 for 13; 0.153 g 7 for 14) inwater/ethanol (1:1) (20 mL) with stirring for 4 days at room temperature to give powdery solids of 9-14 (red, 0.172 g,70% yield for 9; green, 0.092 g, 65% yield for 10; blue,0.159 g, 80% yield for 11; brown, 0.111 g, 60% yield for12; orange, 0.138 g, 75% yield for 13; turquoise, 0.129 g,65% yield for 14) (Fig. 1). |
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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H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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