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CAS No. : | 636-53-3 | MDL No. : | MFCD01717556 |
Formula : | C12H14O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JLVWYWVLMFVCDI-UHFFFAOYSA-N |
M.W : | 222.24 | Pubchem ID : | 12491 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 58.61 |
TPSA : | 52.6 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.89 cm/s |
Log Po/w (iLOGP) : | 2.82 |
Log Po/w (XLOGP3) : | 2.49 |
Log Po/w (WLOGP) : | 2.04 |
Log Po/w (MLOGP) : | 2.39 |
Log Po/w (SILICOS-IT) : | 2.37 |
Consensus Log Po/w : | 2.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.477 mg/ml ; 0.00215 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.24 |
Solubility : | 0.128 mg/ml ; 0.000576 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.37 |
Solubility : | 0.0955 mg/ml ; 0.00043 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
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 |
---|---|---|
69% | at 120℃; for 4 h; | General procedure: In a 50 mL two-necked round-bottomed flask equipped with a magnetic stirring bar, a reflux condenser and a calcium chloride drying tube was placed nicotinic acid (1 g, 8.1 mmol) suspended in boron trifluoride etherate (10 mL). The reaction mixture was stirred and heated to 120 °C overnight during which the creamy reaction mixture changed into a brownish solution. Thin layer chromatography (hexane/ethyl acetate 3:1) revealed complete reaction. The cooled reaction mixture was diluted with water (25 mL) and extracted with ethyl acetate (3 x 10 mL). The combined organic extract was washed to the end of effervescence with a saturated solution of NaHCO3. The organic phase was dried over anhydrous Na2SO4 and concentrated in vacuo giving a crude yield of 1.11 g (92percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96.3% | With solid supported catalyst C2 In acetonitrile at 20 - 60℃; for 17 h; | To a suitable amount of organic solvent (a mixture of acetonitrile and polyethylene glycol 200 (PEG-200) in a volume ratio of 3:1), 100 mmol of the compound of the above formula (I) is added at room temperature.50 mmol of compound (II) of the above formula, solid supported catalyst C2 (C2 is used in the amount of:So that the molar ratio of the compound of formula (I) to the nickel ion in C2 is 1:0.14),Then with stirring to raise the temperature to 60 ° C, and stirring at this temperature reaction for 17 hours; After the reaction is completed, after work-up, the compound of the above formula (III) is obtained as a white solid, namely N,N'-bis(2,2,6,6-tetramethyl-4-piperidyl)-1,3 -Phthaldiamide, yield 96.3percent. |
91.6% | at 190 - 230℃; for 8 h; Large scale | Will 6.8Kg of diethyl isophthalate, 24.0 kg of 2,2,6,6-tetramethyl-4-aminopiperidine was added to a 50 liter reactorIn the reactor all the materials off the entrance. The reaction was carried out at 190 ° C for 2 hours and then at 230 ° C for 6 hours. The temperature was lowered to below 180 ° C, and excess 2,2,6,6-tetramethyl-4-aminopiperidine was recovered by vacuum distillation under a vacuum pump. Then use water to generateN, N'-bis (2,2,6,6-tetramethyl-4-piperidinyl) -1,3-benzenedicarboxamide, filtered and dried to give 12.4 kg of acicular white crystalline product , Yield 91.6percent. |
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