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CAS No. : | 59433-50-0 | MDL No. : | MFCD00520915 |
Formula : | C10H17NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZQEBQGAAWMOMAI-UHFFFAOYSA-N |
M.W : | 215.25 | Pubchem ID : | 268472 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 58.36 |
TPSA : | 66.84 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) : | -6.57 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 1.47 |
Log Po/w (WLOGP) : | 1.09 |
Log Po/w (MLOGP) : | 0.74 |
Log Po/w (SILICOS-IT) : | 0.22 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.84 |
Solubility : | 3.14 mg/ml ; 0.0146 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.712 mg/ml ; 0.00331 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.38 |
Solubility : | 90.6 mg/ml ; 0.421 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.62 |
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 |
---|---|---|
With pyridine; dicyclohexyl-carbodiimide at 25℃; for 12h; Overall yield = 10.1 percent; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
34% | With 1,2,3,4-tetrakis(carbazol-9-yl)-5,6-dicyanobenzene; anhydrous sodium carbonate In N,N-dimethyl acetamide at 25℃; for 20h; Schlenk technique; Irradiation; Inert atmosphere; | 18 Example 18 Under nitrogen protection,1a (43.0mg),2l (88.0mg),4CzPN (24.0mg),Na2CO3 (42.4mg),The molar ratio is 1.0:2.0:0.15:2.0,into the Schlenk reaction tube,Finally, DMAc (2 mL) was added,Placed under incandescent, irradiated at 25°C for 20h,After the reaction is over,10 mL of water was added to the reaction solution,Then extract with 3x15ml ethyl acetate,Combine the organic layers,Dry, desolvate, and separate by column chromatography to obtain the target product.The target product was a pale yellow solid with a yield of 34%. |
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