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Cas Database |
| Name |
Safinamide |
EINECS | 603-772-2 |
| CAS No. | 133865-89-1 | Density | 1.19 g/cm3 |
| PSA | 64.35000 | LogP | 3.45930 |
| Solubility | N/A | Melting Point |
208-212° |
| Formula | C17H19FN2O2 | Boiling Point | 476.698 °C at 760 mmHg |
| Molecular Weight | 302.348 | Flash Point | 242.098 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Propanamide,2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (S)-;(S)-2-[[4-[(3-Fluorobenzyl)oxy]benzyl]amino]propanamide;FCE 26743;Safinamide;2(S)-[4-(3-Fluorobenzyloxy)benzylamino]propionamide; |
Article Data | 17 |
Safinamide Synthetic route
- 1000370-31-9
(S)-2-[4-(3-fluorobenzyloxy)benzylideneamino]propanamide
- 133865-89-1
safinamide
| Conditions | Yield |
|---|---|
| With potassium borohydride In methanol | 96% |
| With hydrogen; 5 % platinum on carbon In methanol at 35℃; under 3750.38 Torr; for 1h; Product distribution / selectivity; | 94.8% |
| With sodium tetrahydroborate In methanol at 2 - 5℃; for 2.33333h; Product distribution / selectivity; | 89.2% |
| With palladium 10% on activated carbon; hydrogen In methanol at 35℃; for 5h; | 87.7% |
| Conditions | Yield |
|---|---|
| Stage #1: L-alanine amide; 4-(3-fluoro-benzyloxy)-benzaldehyde In methanol at 20 - 25℃; for 1h; Stage #2: With hydrogen; 5 % platinum on carbon In methanol at 20 - 35℃; under 750.075 - 3750.38 Torr; for 5h; Product distribution / selectivity; | 92% |
| Stage #1: L-alanine amide; 4-(3-fluoro-benzyloxy)-benzaldehyde In methanol for 1.5h; Stage #2: With sodium tetrahydroborate In methanol for 1h; Cooling with ice; | 88.4% |
| With sodium cyanoborohydride In methanol at 40℃; for 0.666667h; Temperature; | 81.9% |
- 66742-57-2
4-(3-fluoro-benzyloxy)-benzaldehyde
- 33208-99-0
(S)-alaninamide hydrochloride
- 133865-89-1
safinamide
| Conditions | Yield |
|---|---|
| Stage #1: (S)-alaninamide hydrochloride With triethylamine In methanol at 30℃; for 0.166667h; Stage #2: 4-(3-fluoro-benzyloxy)-benzaldehyde In methanol at 20℃; for 3.5h; Stage #3: With sodium tetrahydroborate In methanol at 5℃; for 2h; Product distribution / selectivity; | 90% |
| Stage #1: 4-(3-fluoro-benzyloxy)-benzaldehyde; (S)-alaninamide hydrochloride With triethylamine In methanol at 20 - 25℃; for 1h; Stage #2: With hydrogen; 5 % platinum on carbon In methanol at 20 - 35℃; under 750.075 - 3750.38 Torr; for 5h; Product distribution / selectivity; | 90% |
| Stage #1: (S)-alaninamide hydrochloride With triethylamine In methanol at 30℃; for 0.166667h; Stage #2: 4-(3-fluoro-benzyloxy)-benzaldehyde In methanol at 30℃; for 3.5h; Stage #3: With sodium hydroxide; sodium tetrahydroborate In methanol; water at 5℃; for 2h; Product distribution / selectivity; | 88.5% |
- 133865-89-1
safinamide
| Conditions | Yield |
|---|---|
| With potassium carbonate; thiophenol In N,N-dimethyl-formamide at 20℃; | 86% |
| With potassium carbonate; thiophenol In N,N-dimethyl-formamide for 6h; | 86% |
- 35661-39-3
N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine
- 456-47-3
3-fluoro-benzenemethanol
- 211617-68-4
4-(triisopropylsilyloxy)benzaldehyde
- 133865-89-1
safinamide
| Conditions | Yield |
|---|---|
| Multistep reaction.; |
- 66742-57-2
4-(3-fluoro-benzyloxy)-benzaldehyde
- 80222-96-4
2-aminopropanamide hydrochloride
A
- 133865-89-1
safinamide
B
- 174756-44-6
FCE 28073
| Conditions | Yield |
|---|---|
| Stage #1: 4-(3-fluoro-benzyloxy)-benzaldehyde; 2-aminopropanamide hydrochloride With triethylamine In methanol at 25℃; for 10.1667h; Stage #2: With sodium hydroxide; sodium tetrahydroborate In methanol; water at 5 - 10℃; for 1h; Product distribution / selectivity; |
- 66742-57-2
4-(3-fluoro-benzyloxy)-benzaldehyde
- 33208-99-0
(S)-alaninamide hydrochloride
A
- 133865-89-1
safinamide
B
- 174756-44-6
FCE 28073
| Conditions | Yield |
|---|---|
| Stage #1: (S)-alaninamide hydrochloride With sodium methylate In methanol; ethanol at 17 - 23℃; for 1.25h; Stage #2: 4-(3-fluoro-benzyloxy)-benzaldehyde In methanol at 20℃; for 20.5h; Stage #3: With sodium tetrahydroborate In methanol at 3 - 10℃; for 2h; Product distribution / selectivity; |
- 133865-89-1
safinamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: potassium carbonate / acetonitrile / 72 h / 70 °C 2.1: sodium hypochlorite; sodium chlorite; 2,2,6,6-tetramethyl-piperidine-N-oxyl / acetonitrile; aq. phosphate buffer; water / 4 h / 35 °C 3.1: triethylamine; chloroformic acid ethyl ester / tetrahydrofuran / 1 h / 0 °C / Inert atmosphere 3.2: 16 h / 0 - 20 °C 4.1: potassium carbonate; thiophenol / N,N-dimethyl-formamide / 20 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: potassium carbonate / acetonitrile / 72 h / 70 °C 2.1: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium chlorite / acetonitrile; aq. phosphate buffer; water / 4 h / 35 °C / pH 6.7 3.1: chloroformic acid ethyl ester; triethylamine / tetrahydrofuran / 1 h / 0 °C / Inert atmosphere 3.2: 16 h / 20 °C 4.1: potassium carbonate; thiophenol / N,N-dimethyl-formamide / 6 h View Scheme |
- 133865-89-1
safinamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium hypochlorite; sodium chlorite; 2,2,6,6-tetramethyl-piperidine-N-oxyl / acetonitrile; aq. phosphate buffer; water / 4 h / 35 °C 2.1: triethylamine; chloroformic acid ethyl ester / tetrahydrofuran / 1 h / 0 °C / Inert atmosphere 2.2: 16 h / 0 - 20 °C 3.1: potassium carbonate; thiophenol / N,N-dimethyl-formamide / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium chlorite / acetonitrile; aq. phosphate buffer; water / 4 h / 35 °C / pH 6.7 2.1: chloroformic acid ethyl ester; triethylamine / tetrahydrofuran / 1 h / 0 °C / Inert atmosphere 2.2: 16 h / 20 °C 3.1: potassium carbonate; thiophenol / N,N-dimethyl-formamide / 6 h View Scheme |
- 133865-89-1
safinamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: triethylamine; chloroformic acid ethyl ester / tetrahydrofuran / 1 h / 0 °C / Inert atmosphere 1.2: 16 h / 0 - 20 °C 2.1: potassium carbonate; thiophenol / N,N-dimethyl-formamide / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: chloroformic acid ethyl ester; triethylamine / tetrahydrofuran / 1 h / 0 °C / Inert atmosphere 1.2: 16 h / 20 °C 2.1: potassium carbonate; thiophenol / N,N-dimethyl-formamide / 6 h View Scheme |
Safinamide Specification
The Safinamide with its cas register number is 133865-89-1. It also can be called as 2(S)-[4-(3-Fluorobenzyloxy)benzylamino]propionamide and the IUPAC name about this chemical is (2R)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide.
Physical properties about Safinamide are: (1)#H bond acceptors: 4; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 7; (4)Polar Surface Area: 32.78Å2; (5)Index of Refraction: 1.569; (6)Molar Refractivity: 83.34 cm3; (7)Molar Volume: 254.1 cm3; (8)Polarizability: 33.04x10-24cm3; (9)Surface Tension: 45.1 dyne/cm; (10)Enthalpy of Vaporization: 74.05 kJ/mol; (11)Vapour Pressure: 2.98E-09 mmHg at 25°C
Safinamide is a candidate drug and it is a monoamine oxidase B inhibitor, reducing degradation of dopamine. It can be used as a glutamate release inhibitor. Also it seems to inhibit dopamine reuptake. Furthermore, safinamide blocks sodium and calcium channels.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F
(2)Isomeric SMILES: C[C@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F
(3)InChI: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m1/s1
(4)InChIKey: NEMGRZFTLSKBAP-GFCCVEGCSA-N
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