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CAS No. : | 2602-36-0 | MDL No. : | MFCD00023507 |
Formula : | C9H9NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WQFXJSOUBPGBGW-UHFFFAOYSA-N |
M.W : | 195.17 | Pubchem ID : | 296010 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 48.09 |
TPSA : | 87.49 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) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 0.89 |
Log Po/w (XLOGP3) : | 0.71 |
Log Po/w (WLOGP) : | 1.09 |
Log Po/w (MLOGP) : | -0.82 |
Log Po/w (SILICOS-IT) : | 1.06 |
Consensus Log Po/w : | 0.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.68 |
Solubility : | 4.05 mg/ml ; 0.0208 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.13 |
Solubility : | 1.46 mg/ml ; 0.00749 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.55 |
Solubility : | 5.49 mg/ml ; 0.0281 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | 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 |
---|---|---|
With potassium permanganate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium permanganate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide | ||
Multi-step reaction with 2 steps 1: iron(III) chloride / water / 1 h / Reflux 2: sodium hydroxide / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With sodium hydroxide In methanol | |
With potassium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With trichlorophosphate at 80 - 85℃; for 12h; | |
18% | With trichlorophosphate | |
With trichlorophosphate at 80 - 85℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With trichlorophosphate at 80 - 85℃; for 12h; | |
With trichlorophosphate at 80 - 85℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With trichlorophosphate at 80 - 85℃; for 12h; | |
With trichlorophosphate at 80 - 85℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With trichlorophosphate at 80 - 85℃; for 12h; | |
With trichlorophosphate at 80 - 85℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With trichlorophosphate at 80 - 85℃; for 12h; | |
With trichlorophosphate at 80 - 85℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Ethyl-5-carbamoyl-2,6-dimethyl-3-pyridincarboxalat, 10percentig. HCl; | ||
Miniatin, wss. Ba(OH)2-Lsg., Dioxan; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
beim Erhitzen im Wasserstoffstrom; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Behandeln des Additionsprodukts mit Anilin in Alkohol; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: KMnO4 2: H2SO4 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | In tetrahydrofuran to soln. 2,6-dimethyl-pyridine-3,5-dicarboxylic acid in THF was added (Pd(PhCN)2Cl2) and stirred for 24 h; soln. was concd., pentane was added, ppt. was filtered, washed with pentane and dried in vacuo; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | In tetrahydrofuran to mixt. (Pd(dppp)(SO3CF3)2) and 2,6-dimethyl-pyridine-3,5-dicarboxylic acid THF was added and stirred for 4 h; soln. was concd., pentane was added, ppt. was filtered, washed with pentane, and dried in vacuo; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With Et3N In water High Pressure; mixt. of Cd and org. compds. in water heated in sealed reactor at 140°C for 72 h, cooled to room temp.; washed with EtOH; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With Et3N In ethanol; water High Pressure; H2O and EtOH soln. cntg. carboxylic acid, 1,10-phenanthroline, ZnCl2 andEt3N; sealed in stainless steel container; heated at 393 K for 72 h; co oled to room temp.; washed with EtOH; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With N,N-dimethylaniline In water; N,N-dimethyl-formamide High Pressure; mixing metal salt, ligand in DMF and H2O in the presence of N,N-dimethylaniline, sealing, heating to 65°C for 72 h, cooling to room temp.; filtration, washing crystals with ethanol, drying in air at room temp.; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
34% | With N,N-dimethylaniline In water; N,N-dimethyl-formamide High Pressure; mixing metal salt, ligand in DMF and H2O in the presence of N,N-dimethylaniline, sealing, heating to 65°C for 72 h, cooling to room temp.; filtration, washing crystals with ethanol, drying in air at room temp.; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With triethyl amine In water High Pressure; aq. soln. of acid, Cd(NO3)2*6H2O and Et3N heated at 180°C in autoclave for 72 h; cooled to room temp., crystals washed with EtOH; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With N,N-dimethylaniline In water; N,N-dimethyl-formamide High Pressure; mixing metal salt, ligand in DMF and H2O in the presence of N,N-dimethylaniline, sealing, heating to 65°C for 72 h, cooling to room temp.; filtration, washing crystals with ethanol, drying in air at room temp.; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | With 2,2'-bipyridine In water High Pressure; mixt. of Zn-salt, dicarboxylic acid, 2,2'-bipyridine and H2O heated at 160°C in Teflon reactor under autogenous pressure for 72 h, cooledto room temp. at ca. 0.5°C/min; elem. anal.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | In water; dimethyl sulfoxide at 80℃; for 72h; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | In water; dimethyl sulfoxide at 110℃; for 72h; Autoclave; High pressure; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide In water at 170℃; for 60h; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In acetonitrile at 20 - 105℃; for 78h; High pressure; | (b) Synthesis of compound 1: Zn(NO3)2·6H2O (3.5 mg, 0.0118 mmol), 2,6-dimethylpyridine-3,5-dicarboxylic acid (3.7 mg, 0.01875 mmol), 4,4′-bipyridine (24 mg, 0.154 mmol), N,N′-dimethylformamide (1 mL) and acetonitrile (0.8 mL) were sealed in a 20 mL vial at 85 °C for 10 h, placed under room temperature for 20 h, and then heated to 105 °C for 48 h. After the reaction mixture was cooled to room temperature, and pale yellow rod-like crystals were obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water at 120℃; for 76h; High pressure; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water at 120℃; for 76h; High pressure; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In water at 120℃; for 76h; High pressure; Autoclave; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone at 160℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With formaldehyd; ammonium acetate In water at 20℃; for 24h; | General Method for Synthesizing Symmetric Esters of Dimethylpyridine Dicarboxylic Acid. General procedure: Acetoacetic ester(1 mmol) was treated with an aqueous solution of formaldehyde (formalin, 40%, 0.5 mmol) and NH4OAc (5 mmol).The mixture was stirred at room temperature until the starting material disappeared. When the reaction was finished, themixture was diluted with CH2Cl2, washed with H2O, and dried. The residue was separated by preparative TLC on Silpearlsilica gel using C6H6-EtOAc (9:1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With formaldehyd; ammonium acetate In water at 20℃; | General Method for Synthesizing Asymmetric Esters of Dimethylpyridine Dicarboxylic Acid. General procedure: An equimolarmixture of acetoacetic ester, acetoacetic ester of a carane, and an aqueous formaldehyde solution (formalin, 40%) with NH4OAc(5 mmol) was stirred at room temperature until the reaction was finished, diluted with CH2Cl2, washed with H2O, and dried.The residue was separated by preparative TLC on Silpearl silica gel using C6H6-EtOAc (9:1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With formaldehyd; ammonium acetate In water at 20℃; | General Method for Synthesizing Symmetric Esters of Dimethylpyridine Dicarboxylic Acid. General procedure: Acetoacetic ester(1 mmol) was treated with an aqueous solution of formaldehyde (formalin, 40%, 0.5 mmol) and NH4OAc (5 mmol).The mixture was stirred at room temperature until the starting material disappeared. When the reaction was finished, themixture was diluted with CH2Cl2, washed with H2O, and dried. The residue was separated by preparative TLC on Silpearlsilica gel using C6H6-EtOAc (9:1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With formaldehyd; ammonium acetate In water at 20℃; | General Method for Synthesizing Asymmetric Esters of Dimethylpyridine Dicarboxylic Acid General procedure: An equimolarmixture of acetoacetic ester, acetoacetic ester of a carane, and an aqueous formaldehyde solution (formalin, 40%) with NH4OAc(5 mmol) was stirred at room temperature until the reaction was finished, diluted with CH2Cl2, washed with H2O, and dried.The residue was separated by preparative TLC on Silpearl silica gel using C6H6-EtOAc (9:1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With formaldehyd; ammonium acetate at 20℃; | General Method for Synthesizing Symmetric Esters of Dimethylpyridine Dicarboxylic Acid General procedure: Acetoacetic ester(1 mmol) was treated with an aqueous solution of formaldehyde (formalin, 40%, 0.5 mmol) and NH4OAc (5 mmol).The mixture was stirred at room temperature until the starting material disappeared. When the reaction was finished, themixture was diluted with CH2Cl2, washed with H2O, and dried. The residue was separated by preparative TLC on Silpearlsilica gel using C6H6-EtOAc (9:1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With formaldehyd; ammonium acetate In water at 20℃; | General Method for Synthesizing Symmetric Esters of Dimethylpyridine Dicarboxylic Acid General procedure: Acetoacetic ester(1 mmol) was treated with an aqueous solution of formaldehyde (formalin, 40%, 0.5 mmol) and NH4OAc (5 mmol).The mixture was stirred at room temperature until the starting material disappeared. When the reaction was finished, themixture was diluted with CH2Cl2, washed with H2O, and dried. The residue was separated by preparative TLC on Silpearlsilica gel using C6H6-EtOAc (9:1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | In water at 159.84℃; for 96h; Autoclave; High pressure; | Synthesis of complexes 1 Complex 1 was synthesized by hydrothermal method in a25mL Teflon-lined autoclave by heating a mixture ofH2dpdc (0.1 mmol, 0.0195 g), Pb(NO3)22H2O (0.1 mmol,0.0360 g), Ni(OAc)22H2O (0.1 mmol, 0.0248 g), and deionized(8 mL) water at 433K for 4 days under autogenouspressure and then cooled to room temperature slowly. Geenblock-like crystals of 1 were collected by filtration and washed with distilled water in 79% yield (based on Ni-Pb).Anal. Calcd. (%) for C36 H32 N4 Ni4 O18 Pb2: C, 29.63; H,21.95; N, 38.41. Found (%): C, 29.62; H, 21.96; N, 38.44. IRdata (KBr, cm1): 1614(w), 1551(s), 1483(w), 1446(s),1385(vs), 1328(m), 1215(w), 1161(m), 1084(w), 1002(w),914(m), 886(m), 847(w), 743(w), 710(m), 661(m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With benzotriazol-1-ol; dicyclohexyl-carbodiimide In dichloromethane; ethyl acetate at 20℃; Cooling with ice; |
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