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CAS No. : | 3618-96-0 | MDL No. : | MFCD00066060 |
Formula : | C12H15NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IKGHIFGXPVLPFD-NSHDSACASA-N |
M.W : | 221.25 | Pubchem ID : | 704002 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.73 |
TPSA : | 55.4 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) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 0.92 |
Log Po/w (WLOGP) : | 0.91 |
Log Po/w (MLOGP) : | 1.45 |
Log Po/w (SILICOS-IT) : | 1.75 |
Consensus Log Po/w : | 1.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.67 |
Solubility : | 4.7 mg/ml ; 0.0212 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.67 |
Solubility : | 4.74 mg/ml ; 0.0214 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.32 |
Solubility : | 0.105 mg/ml ; 0.000476 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
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 |
---|---|---|
87% | With lithium borohydride In tetrahydrofuran at 0℃; for 4 h; | General procedure: To a solution of compound (S)-2 (19.9g, 90.0mmol) in THF (300mL) was added LiBH4 (2.97g, 135.0mmol) at 0°C and then the reaction mixture was stirred for 4h at this temperature. The reaction was quenched with aqueous NaOH. After filtration, the organic solvent was evaporated under reduced pressure to give the crude product. Purification by column chromatography (silica gel, CH2Cl2/CH3OH=50:1, v/v) afforded compound (S)-3 (15.1g, 87percent) as a white solid. Mp=92–94°C; [α]D20 −20.8 (c 1.20, CHCl3); 1H NMR (400MHz, DMSO-d6) δ 7.69 (d, J=8.0Hz, 1H), 7.26 (t, J=7.6Hz, 2H), 7.21–7.17 (m, 3H), 4.75 (br s, 1H), 3.92–3.83 (m, 1H), 3.36–3.28 (m,2H), 2.82 (dd, J=13.6, 5.6Hz, 1H), 2.59 (dd, J=13.6, 8.4Hz, 1H), 1.74 (s, 3H); 13C NMR (100MHz, DMSO-d6) δ 168.80, 139.30, 129.05 (2C), 128.07 (2C), 125.86, 62.58, 52.40, 36.62, 22.73; HRMS calcd for C11H16NO2 [M+H]+ 194.1176, found 194.1173. |
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