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CAS No. : | 7524-50-7 | MDL No. : | MFCD00012489 |
Formula : | C10H14ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWVMLNPDTIFDDY-FVGYRXGTSA-N |
M.W : | 215.68 | Pubchem ID : | 75736 |
Synonyms : |
H-Phe-OMe.hydrochloride
|
Num. heavy atoms : | 14 |
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 : | 56.79 |
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) : | -6.59 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | 1.53 |
Log Po/w (MLOGP) : | 1.7 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 1.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.14 |
Solubility : | 1.55 mg/ml ; 0.00718 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.15 |
Solubility : | 1.51 mg/ml ; 0.00701 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.586 mg/ml ; 0.00272 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.75 |
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 |
---|---|---|
76% | at 20℃; | The intermediate 1 was dissolved in 20percent aqueous ammonia, and the reaction was stirred at room temperature for 20 hours. After the reaction was completed, 50 mL of ethyl acetate was added and extracted three times.The organic layer was combined, and the solvent was evaporated to dryness to give Intermediate 2,White solid, 2.5 g, yield 76percent. |
59% | With ammonia In water at 20℃; for 64 h; | PREPARATION 17; Preparation of (S)-3-phenylpropane-l,2-diamine; A. A mixture of L-phenylalanine methyl ester hydrochloride (6.50 g, 30.1 mmol) and ammonium hydroxide solution (28percent in water, 15 mL) in water (60 mL) was stirred at ambient temperature for 64 h. The aqueous layer was extracted with dichloromethane (6 x 100 mL), and the combined organic layer was dried over sodium sulfate, filtered and concentrated in vacuo to afford (5)-2-amino-3-phenylpropanamide as a colorless solid in 59percent yield (2.92 g): 1H NMR (300 MHz, DMSO-4) δ 7.38-7.21 |
19.5 g | Stage #1: With sodium hydrogencarbonate In chloroform Stage #2: With ammonium hydroxide In toluene at 20℃; for 24 h; |
To a solution of L-Phenylalanine methyl ester hydrochloride (26.1 g, 121 mmol, 1 eq) in chloroform (200 ml) was added saturated NaHC03 solution until pH paper indicated the solution to be basic. The free amine was extracted with chloroform (2 x 200 ml), dried over MgS04 and evaporated under reduced pressure. The resulting L-Phenylalanine methyl ester was dissolved in toluene (300 ml) and to this solution was added saturated ammonium hydroxide solution (150 ml). The reaction was stirred at room temperature for 24 hours before being evaporated to dryness under reduced pressure. The crude product did not require further purification (19.5 g, 1 19 mmol, 98 percent). 1H NMR (400 MHz, DMSO): δ = 1 .90 (brs, 2H, NH2), 2.59 (dd, J = 13.4 Hz, 8.3 Hz, 1 H), 2.92 (dd, J = 13.4 Hz, J = 5.1 Hz, 1 H), 3.34 (dd, J = 8.3 Hz, 5.1 Hz, 1 H), 6.96 (brs, 1 H), 7.16-7.30 (m, 5H), 7.32 (brs, 1 H); 13C NMR (100.6 MHz, CDCI3): δ = 42.0, 57.1 , 126.9, 128.9, 130.2, 139.8, 177.6. |
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