(S)-2-Ethylbutyl 2-Aminopropanoate Hydrochloride CAS#:946511-97-3; ChemWhat Code: 1372739

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name(S)-2-Ethylbutyl 2-Aminopropanoate Hydrochloride
IUPAC Name2-ethylbutyl (2S)-2-aminopropanoate;hydrochloride
Molecular StructureStructure of (S)-2-Ethylbutyl 2-Aminopropanoate Hydrochloride CAS#946511-97-3
CAS Registry Number 946511-97-3
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonyms(S)-2-ethylbutyl 2-aminopropanoate hydrochloride, L-alanine 2-ethylbutyl ester hydrochloride,
2-ethylbutyl L-alaninate hydrochloride
Molecular FormulaC9H19NO2*ClH
Molecular Weight209.716
InChIInChI=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 KeyDEAGOVGXNPHPIJ-FJXQXJEOSA-N
Canonical SMILESCCC(CC)COC(=O)C(C)N.Cl
Patent Information
Patent IDTitlePublication Date
US2015/133395 PYRROLO[1,2-f][1,2,4]TRIAZINES USEFUL FOR TREATING RESPIRATORY SYNCITIAL VIRUS INFECTIONS 2015

Physical Data

AppearanceNo data available
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo 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), MHzOriginal Text (NMR Spectroscopy)
Chemical shifts1Hdimethylsulfoxide-d6 4001 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)

Route-of-Synthesis-ROS-of-S-2-Ethylbutyl-2-Aminopropanoate-Hydrochloride-CAS-946511-97-3
Route-of-Synthesis-ROS-of-S-2-Ethylbutyl-2-Aminopropanoate-Hydrochloride-CAS-946511-97-3
ConditionsYield
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
SignalNo data available
GHS Hazard StatementsNo 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 CodesNo data available
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNo data available
Under the room temperature and away from light
HS Code294200
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight209.716
logP2.391
HBA3
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)52.32
Rotatable Bond (RotB)6
Matching Veber Rules2
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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