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CAS No. : | 869-19-2 | MDL No. : | MFCD00008127 |
Formula : | C8H16N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DKEXFJVMVGETOO-LURJTMIESA-N |
M.W : | 188.22 | Pubchem ID : | 92843 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 48.05 |
TPSA : | 92.42 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) : | -9.1 cm/s |
Log Po/w (iLOGP) : | 0.59 |
Log Po/w (XLOGP3) : | -2.33 |
Log Po/w (WLOGP) : | -0.44 |
Log Po/w (MLOGP) : | -0.3 |
Log Po/w (SILICOS-IT) : | -0.4 |
Consensus Log Po/w : | -0.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.86 |
Solubility : | 1350.0 mg/ml ; 7.19 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.93 |
Solubility : | 1590.0 mg/ml ; 8.43 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.58 |
Solubility : | 49.6 mg/ml ; 0.264 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
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 |
---|---|---|
68% | With sodium hydroxide; In methanol; water; at 60℃; for 4h; | General procedure: To a mixture of Gly-Gly (0.066 g, 0.5 mmol) and NaOH (0.020 g, 0.5 mmol) in H2O, an aq. soln. of CuCl2·2H2O (0.5 mmol) was added with stirring, followed by the addition of TBZ (0.1006 g, 0.5 mmol) in MeOH (20 mL). The stirring was continued for about 4 h at 60 C. The resulting solution was filtered off and allowed to evaporate for a few days at room temperature until blue crystals formed. The product was filtered, dried under vacuum, and further purified by recrystallization from 80% (v/v) methanol-water. Yield: 0.19 g (75%) 2.3.2 Synthesis of [Cu(Gly-l-Leu)(TBZ)(Cl)]·H2O (2) This compound was prepared by the method similar to that described above for 1, with Gly-l-Leu (0.094 g, 0.5 mmol) in the place of Gly-gly (0.066 g, 0.5 mmol). Yield: 0.17 g (68%). Elemental anal. (%) Calc. for C18H24O4N5ClSCu: C, 42.69; H, 4.98; N, 13.83; Found: C, 43.05; H, 4.55; N, 13.89. IR (KBr, cm- 1): 3428 nu(-OH); 3227 nu(-NH); 3087 nuas(-NH2); 2955 nus(-NH2); 1631 nuas(-COO-); 1484 nu(C=N); 1380 nus(-COO-); 752 nu(=CH); 632 nu(Cu-Cl); 574 nu(Cu-O); 439 nu(Cu-N). UV-vis (MeOH), lambdamax/nm (epsilon/M- 1 cm- 1): 235 (21,964), 300 (26,637) and 652 (97.06). Molar conductance: LambdaM (1 * 10- 3 M, 25 C): 65.1 and 120 S cm2 mol- 1 in MeOH and 30% MeOH-H2O (V/V), respectively, ESI-MS (m/z, MeOH): 505.1 [MH]+; 487.1 [MH-(H2O)]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With sodium hydroxide; In methanol; at 60℃; for 3h; | The ligand pbt was synthesized according to the early lecture [18]. A mixture of 0.5 mmol <strong>[869-19-2]Glycyl-L-leucine</strong> and 0.5 mmol Cu(ClO4)2·6H2O was dissolved in 5 ml of 0.1 M NaOH. Tothe resulting blue solution a 0.5 mmol sample of pbt dissolved in 20 ml MeOH was then added. Then the content was stirred for about 3 h at 60 C. The green precipitate was obtained to evaporate at room temperature. The precipitate was recrystallized from 95 % MeOH and needle-crystals obtained. Yield: 0.18 g (61 %). Elemental anal. (%) Calc. forC20H25O8N4ClSCu: C, 41.25; H, 4.33; N, 9.62; Found: C,41.02; H, 4.29; N, 9.56. FT-IR (nu, cm-1) (KBr Disc):3446br, 3237w, 3097 m, 1624s, 1563s, 1492s, 1388s, 1085s,626 m 473 s (br, broad; s, sharp; m, medium; w, weak).Electronic absorption spectrum (MeOH), lambdamax/nm (epsilon/L mol-1 cm-1): 310 (18,832), 645 (81.54). Molar conductance:LambdaM (1 × 10-3 M, MeOH, 25 C): 133.8 S cm2 mol-1.ESI-MS (MeOH) displays a peak at m/z = 463.1 [Cu(Gly-Lleu)(pbt)]+. ESR (MeOH): g|| = 2.285, g? = 2.058. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In dichloromethane; at 25℃; for 12h; | Example 1 Compound 1 (S)-2-(2-(3-(4-bromophenyl)ureido)acetamido)-4-methylpentanoic acid To a solution of glycyl-L-leucine (150 mg, 0.80 mmol) and 12 mL of methylene chloride at 25 C was added 4-bromo-phenyl isocyanate (157 mg, 0.80mmol) and triethylamine (0.17 mL, 1 .20 mmol). The resulting mixture was stirred at 25 C for 12 hours. The mixture was concentrated and the residue was purified by medium pressure liquid chromatography on silica gel using methanol : dichloromethane (15:85) to yield Compound 1 as white solid. 1 H NMR (CD3OD, 300MHz) delta: 7.25- 7.41 (m, 4H), 4.41 -4.55 (m, 1 H), 3.81 -3.99 (m, 2H), 1 .59-1 .83 (m, 3H), 0.89-1 .02 (m, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | General procedure: The ligand 2-(2?-pyridyl)benzoxazole (PBO) was prepared by the condensation of pyridine-2-carboxylic acid and 2-aminophenol as reported early [18]. 1 was achieved by the process: Gly-gly (0.066 g, 0.5 mmol) dissolved in water(5 ml), which was deprotonated by using a solution of NaOH (0.020 g, 0.5 mmol), was added to a solution of Cu(ClO4)2·6H2O (0.185 g, 0.5mmol) with stirring. A solutionof PBO (0.098 g, 0.5 mmol) in MeOH (20 ml), was added dropwise to the above solution and then stirring was continued at 50 C for 2 h. The resulting solution was filtered and allowed to evaporate at room temperature until blue microcrystalline precipitates formed. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | A solution (6 mL) of ethanol: water: pyridine = 1: 1: 1 (5% triethylamine) in which the gua azulenyl isothiocyanate synthesized in the above Example 1 and each peptide, tripeptide was dissolved, And the mixture was stirred at 60 C. for 1 hour under an argon stream. Concentrated hydrochloric acid (0.3 mL) was added to the reaction solution, The temperature was raised to 120 C. and stirring was continued for another 2 hours. After completion of the reaction, water was added to stop the reaction, The reaction mixture was extracted with an organic solvent, The organic layer was washed with water and then dried over anhydrous magnesium sulfate. After the drying agent was filtered off, the solvent was distilled off under reduced pressure, The obtained residue was purified by column chromatography (silica gel) To obtain the amino acid derivative (4) as a blue powder. The reaction conditions and results of the guaiazulenyl isothiocyanate and each dipeptide or each tripeptide are shown in Table 3 below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Gly-L-leu (0.5 mmol) and NaOH (0.020 g, 0.5 mmol) were mixed in aqueous solution (5 mL) with stirring, followed by addition of Cu(ClO4)6H2O (0.186 g, 0.5 mmol).Then, methanol solution (20 mL) of HPBM (0.105 g, 0.5 mmol) wasadded dropwise, and the pH value was adjusted to 4.86 withperchloric acid solution. After being stirred for 1 h at 50 C, theresulting solutions were filtered and left to evaporate at roomtemperature to obtain the complexes. Yield: 75%. Anal. Calcd for C21H28N5O8ClCu: C, 43.67; H, 4.88; N,12.13%. Found: C, 43.48; H, 4.59; N, 11.95%. FT-IR (KBr, cm1):n(OH) 3437; nas(NH2) 3082; ns(NH2) 2960; nas(eCOOe) 1615;ns(eCOOe) 1381; n(CN) 1450; n(CueO) 623; n(CueN) 436. UVevis.(MeOH) lnm/nm, epsilon/(M1 cm1): 323, 2.53 104; 677, 64.45. Molarconductivity Lm (S cm2 mol1) in methanol: 97.8. ESI-MS (m/z,MeOH): 459.0 for [Cu(Gly-L-leu)(HPBM)]. ESR (MeOH):gjj 2.2570, g? 2.0477. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With cetyltrimethylammonim bromide; In water; at 69.84℃;pH 5.0;Kinetics; Catalytic behavior; | Kinetic measurements were made for the title reaction using a single beam UV-vis spectrophotometer (SHIMADZU-model UV mini 1240, Kyoto, Japan). Requisite amounts of zinc sulfate heptahydrate, <strong>[869-19-2]glycylleucine</strong>, CTAB surfactant and buffer solution were placed in a reaction vessel. After attaining equilibrium at required temperature, substrate solution (thermally equilibrated ninhydrin) was poured to vessel. The reaction was monitored by observing formation of colored-product and the absorbance was noted at definite time intervals at maximum wavelength (310nm). The reaction was homogenous throughout the study. Overall calculations were made on a computer program. The value of rate constant in aqueous (kobs) and micellar (kpsi) media evaluated was average of triplicate experiments. Under experimental situation, excellent pseudo-first-order kinetics were observed and maintained during the whole sets of experiments. Other information regarding kinetic methodology can be seen in the literature [25-30]. |
Tags: 869-19-2 synthesis path| 869-19-2 SDS| 869-19-2 COA| 869-19-2 purity| 869-19-2 application| 869-19-2 NMR| 869-19-2 COA| 869-19-2 structure
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