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CAS No. : | 19883-77-3 | MDL No. : | MFCD00066450 |
Formula : | C9H10FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VWHRYODZTDMVSS-QMMMGPOBSA-N |
M.W : | 183.18 | Pubchem ID : | 716315 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 45.46 |
TPSA : | 63.32 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) : | -8.76 cm/s |
Log Po/w (iLOGP) : | 1.31 |
Log Po/w (XLOGP3) : | -1.89 |
Log Po/w (WLOGP) : | 1.2 |
Log Po/w (MLOGP) : | -0.69 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 0.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.07 |
Solubility : | 216.0 mg/ml ; 1.18 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.08 |
Solubility : | 2200.0 mg/ml ; 12.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -2.15 |
Solubility : | 1.31 mg/ml ; 0.00716 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
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 |
---|---|---|
100% | Stage #1: With sodium carbonate In 1,4-dioxane; water at 0 - 20℃; for 5 h; Stage #2: With citric acid In water |
A mixture of L-2-AMINO-3- (3-FLUORO- phenyl)-propionic acid (20.0 g, 110 MMOL, 1 eq) in H20 (100 mL) was treated with NA2CO3 (16.2 g, 153 mmol, 1.4 eq) in H20 (40 mL) followed by 1,4-dioxane (100 mL) and cooled to 0 C. The BOZO was added and the reaction mixture was stirred at ambient temperature for 5 h after which the- dioxane was evaporated. H2O (125 mL) was then added and the mixture then washed with Et2O (2 x 100 mL). The aqueous phase was acidified with 10percent citric acid followed by extraction with EtOAc (2 x 300 mL). The combined EtOAc layers were washed with H20 (2 x 150 mL), brine (150 mL), dried (Na2SO4) and concentrated to give the acid as a colorless, viscous oil which slowly solidified upon standing (31 G, QUANT). H NMR (CDC13) 7.33-7. 26 (m, 1H), 7.00-6. 91 (m, 3H), 4.96 (s, 1H), 4.62 (bs, 1H), 3.23 (dd, J=14, 5.3, 2H), 1. 44 (s, 9H) ; Anal CALCD for C14HL8NO4F : C, 59.36 ; H, 6.40 ; N, 4.94. Found: C, 59.29 ; H, 6.34 ; N, 4.90. |
100% | With sodium carbonate In 1,4-dioxane; water at 0 - 25℃; for 5 h; | A mixture of BOC-L-3-fluorophenylalanine 1 (20 g, 109 MMOL) in water was treated with sodium carbonate (16.2 g, 15.3 MMOL) in H20 (40 mL). 1,4-Dioxane (100 mL) was added, and the mixture cooled to 0 °C. The BOC20 (28. 6 g, 120 MMOL) was added in one portion, and the mixture was maintained for 5 h at 25 °C. The solvent was evaporated and H2O (125 mL) was added. The aqueous layer was washed with diethyl ether (2 x 100 mL). The ether layers were discarded, and the aqueous layer was acidified with a 10percent citric acid solution. The mixture was then extracted with EtOAc (2 x 150 mL). The organic layers were combined, washed with H20 (2 x 150 mL), Brine (150 mL), dried (NA2SO4), filtered and evaporated to give the desire crude product 2 as a clear viscous oil. 30.9 9, 100percent, ) which slowly solidified to a white solid at rt. 1H NMR (300 MHz, CDCl3) 8 7.33-7. 26 (M, 1H), 7.00-6. 91 (m, 3H), 4.96 (s, 1H), 4.62 (bs, 1H), 3.23 (dd, J= 14,5. 3 Hz, 2H), 1.44 (s, 9H) ppm; Anal CALCD for CR4HR8NO4F : C, 59.36 ; H, 6.40 ; N, 4.94. Found: C, 59.29 ; H, 6.34 ; N, 4.90. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium carbonate In water; acetonitrile at 25℃; for 12 h; | General procedure: L-Phenylalanine (1.0 g, 6.05 mmol) and sodium carbonate (0.71 g, 6.70 mmol) in water (10 mL) was reacted with a solution of 2 (1.89 g, 6.36 mmol) in acetone (10 mL). The reaction mixture was stirred at room temperature till the reaction completes, as monitored by TLC. The resulting solution was concentrated, to the residue was added water (10 mL) and ethyl acetate (10 mL), pH adjusted to 6.0 with 10percent KHSO4 and stirred for 5 minutes. The organic layer was removed and the aqueous layer was acidified to pH 2.0 with 10percent KHSO4 at 0-5°C and extracted with ethyl acetate (2 x 10 mL). The combined organic layers were washed with 5percent NaHCO3 solution, water, brine and dried over anhydrous Na2SO4. The ethyl acetate layer was concentrated and the residue was crystallized from EtOAc/ n-hexane (2:8) mixture to give the product as a white solid (1.53g, 95percent yield). |
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