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CAS No. : | 14024-63-6 | MDL No. : | MFCD00000035 |
Formula : | C10H14O4Zn | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 263.61 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.08 |
TPSA : | 68.28 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) : | -7.93 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.03 |
Log Po/w (WLOGP) : | 0.73 |
Log Po/w (MLOGP) : | -0.65 |
Log Po/w (SILICOS-IT) : | -2.66 |
Consensus Log Po/w : | -0.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.46 |
Solubility : | 9.24 mg/ml ; 0.035 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.95 |
Solubility : | 29.3 mg/ml ; 0.111 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.48 |
Solubility : | 0.0863 mg/ml ; 0.000327 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 4.53 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319 | 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 |
---|---|---|
To a solution OF 6- (BROMOMETHYL)-1, 2,3, 4-TETRAHYDRO-3-METHYL-1-(2-METHYLPROPYL)-2, 4- dioxo-thieno [2, 3-d] pyrimidine-5-carboxylic acid methyl ester (1. 0g) in chloroform (25ML) WAS ADDED ZINC ACETYLACETONATE HYDRATE (0.73g) and the mixture heated at reflux for 30 minutes. After cooling the mixture was stirred vigorously with saturated sodium bicarbonate, the organics were then collected and treated with 35% aqueous hydrazine (L. OML} and stirred at ambient temperature for 16 hours. The reaction mixture was washed with water and purified by chromatography (ethyl acetate) to afford the sub-title compound as a white solid (1.04g). 8'HCDCI3 0.93 (6H, d), 2.21-2. 26 (1H, m), 2.21 (6H, s), 3.39 (3H, s), 3.68 (2H, d), 3.90 (2H, s), 3.96 (3H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Neat (no solvent); | Zinc (II) acetate dihydrate (1 g, 4.6 mmol) was dissolved in 100 mL of water in a 250 mL beaker. A 5% aqueous solution of NaOH was slowly added with constant stirring to precipitate the metal as Zn(OH)2. The metal hydroxide was washed free of alkali by repeated washing with water by decantation of the supernatant liquid followed by centrifugation. Distilled acetylacetone (1 mL, 9.7 mmol) was added to the centrifuge tubes containing Zn(OH)2. An immediate reaction set in leading to the formation of white shiny crystals of Zn(acac)2.xH2O. The compound was quantitatively transferred to Whatman No.42 filter paper, dried first by pressing between the folds of the filter paper and then in vacuo over fused CaCl2. Yield: 0.99 g (83%) (Considering Zn(acac)2.xH2O with x=0) Melting Point: 132-138 C. The IR and Mass spectra of the compound match very well with those reported in literature. In place of Zinc (II) acetate dihydrate, any other soluble zinc (II) can be used. Analytical data: The compound analyzed correctly C10H14ZnO4: Calc. M, 263: C, 45.63: H, 5.32, Zn, 24.86%. Found. M (mass spectrum) 263: C, 45.65: H, 5.35: Zn, 24.78% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; In methanol; ethyl acetate; at 65℃; for 4.5h; | Starting material 3-hydroxy-4-[(5-hydroxy-1-phenyl-3-propyl)pyrazol-4-yl]cyclobutene-1,2-dione was synthesized in a similar manner to the method described in WO 2001/44233. To a mixed solvent of 15 ml of butanol and 15 ml of toluene, 5.00 g of 3-hydroxy-4-[(5-hydroxy-1-phenyl-3-propyl)pyrazol-4-yl]cyclobutene-1,2-dione and 1.90 g of morpholine were added and the mixture was reacted at 100C to 120C for 7.0 hours. Then, 15 ml of methanol was added to the reaction mixture and the mixture was cooled to 20C to 30C. The precipitated orange solid was collected by filtration (4.53 g). To 0.50 g of the obtained solid, 0.18 g of zinc acetylacetonate, 0.08 g of acetic acid, 2 ml of ethyl acetate and 2 ml of methanol were added, and the mixture was reacted at 65C for 4.5 hours. After the reaction mixture was cooled to 20C to 30C, the precipitated yellow solid was collected by filtration to thereby yield Compound 4 (0.42 g). IR (KBr) cm-1: 2963, 1561, 1476, 1279, 958 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; at 325℃;Pyrolysis; | ZnO films were deposited at different substrate temperatures(Ts 325, 350, 375, 400 and 425 C) using spray pyrolysis technique.The precursor of zinc was zincacetylacetonate (ZnC10H14O5)(0.1 M) was dissolved in ethanol and sprayed onto microscopic glass substrates. |