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CAS No. : | 2577-90-4 | MDL No. : | MFCD00800359 |
Formula : | C10H13NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VSDUZFOSJDMAFZ-VIFPVBQESA-N |
M.W : | 179.22 | Pubchem ID : | 736234 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.82 |
TPSA : | 52.32 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.93 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 0.65 |
Log Po/w (WLOGP) : | 0.73 |
Log Po/w (MLOGP) : | 1.41 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 1.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.44 |
Solubility : | 6.53 mg/ml ; 0.0365 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.32 |
Solubility : | 8.49 mg/ml ; 0.0474 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.487 mg/ml ; 0.00272 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.66 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
48 g | With ammonium hydroxide In methanol; water at 20℃; for 72 h; Inert atmosphere | Into a 1000 mE 24/40 joint single neck round bottomed flask equipped with a stir bar under nitrogen sparge was added a solution comprising 45.7 grams of (5)-Phenylalanine methyl ester (0.255 mol) in 200 mE MeOH. Aqueous NH4OH (28-30percent, 200 mE) was then added dropwise over approximately 20 minutes. The reaction was stirred 72 h under N2 atmosphere, and then concentrated under vacuum (.-5 -10 mm Hg) on a rotovap (l3uchi Rotovapor R-124, I3UCHI Eabortecimik AG, Switzerland). The residue was dissolved in water (250 mE) at RT and extracted with CH2C12 (5x500 mE) using a separatory thnnd. The organic layers were combined into a 4 E Erlenmeyer flask, dried (anhydrous Na2504), filtered to remove drying agent and concentrated via rotovap under vacuum (5-10mm Hg) to provide a white solid; 48 grams. |
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