Identification	Physical Data	Spectra
Route of Synthesis (ROS)	Safety and Hazards	Other Data

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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

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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

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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).

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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;

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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.)

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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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