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CAS No. : | 18197-26-7 | MDL No. : | MFCD00145302 |
Formula : | C2H3NNaO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QJXDSDLNUKLDBP-UHFFFAOYSA-M |
M.W : | 96.04 | Pubchem ID : | 10877056 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 15.71 |
TPSA : | 46.17 Ų |
GI absorption : | High |
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) : | -7.35 cm/s |
Log Po/w (iLOGP) : | -10.65 |
Log Po/w (XLOGP3) : | -0.65 |
Log Po/w (WLOGP) : | -1.11 |
Log Po/w (MLOGP) : | -0.66 |
Log Po/w (SILICOS-IT) : | -0.52 |
Consensus Log Po/w : | -2.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.11 |
Solubility : | 123.0 mg/ml ; 1.28 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.15 |
Solubility : | 137.0 mg/ml ; 1.42 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.31 |
Solubility : | 195.0 mg/ml ; 2.03 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
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 |
---|---|---|
85% | With sodium methylate In N,N-dimethyl-formamide at 100℃; | To a stirred mixture of sodium methoxide (0.2 kg, 3.7 mol) and DMF (1.0 L), formamide (0.35 L, 7.8 mol) was added below 50 °C. The mixture was heated to 100 °C and collected the by-product methanol as distillate. Then solvent (~0.3 L) was distilled out from the reaction mixture under reduced pressure, and then reaction mixture was cooled to 30 °C. The solid was filtered and washed with DMF (0.2 L), and dried at 75 °C under vacuum to obtain 12 (0.3 kg, 85percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
300 g | Stage #1: at 29℃; for 0.5 h; Stage #2: at 100℃; for 5.5 h; |
Example 15: Preparation of sodiumdiformylamide: Sodium methoxide (200 g) and dimethylformamide (1000 mL) are charged into a round bottom flask at 29°C and stirred for 30 minutes. Formamide (310 mL) is added drop-wise to the flask in about 30 minutes and heated the reaction mass to 100 °C and maintained for 5 hours at the same temperature. Distilled out dimethylformamide (400 mL) from the reaction mass and then the reaction mass is cooled to 30°C. The solid product is obtained by filtration and washed with dimethylformamide (200 mL) and dried under suction. The material is further dried under vacuum at 70°C for 6 hours. Yield: 300 g. |