(S)-2-Ethylbutyl 2-Aminopropanoate Hydrochloride CAS#:946511-97-3; ChemWhat Code: 1372739
Identification
| Product Name | (S)-2-Ethylbutyl 2-Aminopropanoate Hydrochloride |
| IUPAC Name | 2-ethylbutyl (2S)-2-aminopropanoate;hydrochloride |
| Molecular Structure |  |
| CAS Registry Number | 946511-97-3 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | (S)-2-ethylbutyl 2-aminopropanoate hydrochloride, L-alanine 2-ethylbutyl ester hydrochloride, 2-ethylbutyl L-alaninate hydrochloride |
| Molecular Formula | C9H19NO2*ClH |
| Molecular Weight | 209.716 |
| InChI | InChI=1S/C9H19NO2.ClH/c1-4-8(5-2)6-12-9(11)7(3)10;/h7-8H,4-6,10H2,1-3H3;1H/t7-;/m0./s1 |
| InChI Key | DEAGOVGXNPHPIJ-FJXQXJEOSA-N |
| Canonical SMILES | CCC(CC)COC(=O)C(C)N.Cl |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2015/133395 | PYRROLO[1,2-f][1,2,4]TRIAZINES USEFUL FOR TREATING RESPIRATORY SYNCITIAL VIRUS INFECTIONS | 2015 |
Physical Data
| Appearance | No data available |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C |
| No data available |
| Boiling Point, °C |
| No data available |
| Density, g·cm-3 |
| No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | 1 H NMR (400 MHz, DMSO-d6) d 8.63 (s, 3H), 4.19-3.98 (m, 3H), 1.53 (h, 1H), 1.44 (d, J = 7.2 Hz, 3H), 1.40-1.29 (m, 4H), 0.93-0.82 (m, 6H). |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: (S)-2-ethylbutyl 2-aminopropanoate hydrochloride; O-phenyl phosphorodichloridate With triethylamine In dichloromethane at -78 – 20℃; for 4h; Stage #2: 2,3,4,5,6-pentafluorophenol With triethylamine In dichloromethane at 0 – 20℃; for 4h; | |
| Stage #1: (S)-2-ethylbutyl 2-aminopropanoate hydrochloride; O-phenyl phosphorodichloridate With triethylamine In dichloromethane at -78℃; for 4h; Inert atmosphere; Stage #2: 2,3,4,5,6-pentafluorophenol With triethylamine In dichloromethane at 0 – 20℃; for 4h; | |
| Stage #1: (S)-2-ethylbutyl 2-aminopropanoate hydrochloride; O-phenyl phosphorodichloridate With triethylamine In dichloromethane at -78 – 20℃; for 4h; Stage #2: 2,3,4,5,6-pentafluorophenol With triethylamine In dichloromethane at 0 – 20℃; for 4h; |
Safety and Hazards
| Pictogram(s) | No data available |
| Signal | No data available |
| GHS Hazard Statements | No data available [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | No data available (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | No data available |
| Under the room temperature and away from light | |
| HS Code | 294200 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 209.716 |
| logP | 2.391 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 52.32 |
| Rotatable Bond (RotB) | 6 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 2-Ethylbutyl-L-alanine ester hydrochloride is an amino acid compound that can be used as a pharmaceutical intermediate. |
| (S)-2-Ethylbutyl 2-Aminopropanoate Hydrochloride CAS 946511-97-3 is also used as Remdesivir intermeidate. |
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