(S)-ethyl 2-amino-4-phenylbutanoate hydrochloride
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Basic information
- CAS
90891-21-7- Standard SMILES
CCOC(=O)[C@@H](N)CCc1ccccc1.Cl- InChIKey
PTFKZMFFSIYCOV-MERQFXBCSA-N- Molecular formula
- C12H18ClNO2
- Average molar mass
- 243.73 g/mol
- Monoisotopic mass
- 243.1026065
Names & identifiers
- Preferred name
- (S)-ethyl 2-amino-4-phenylbutanoate hydrochloride
- IUPAC
- ethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride
- English name
- L-Homophenylalanine ethyl ester hydrochloride
- Molecular formula
- C12H17NO2.ClH
- Molecular weight
- 243.73
Names & synonyms
(s)-ethyl 2-amino-4-phenylbutanoate hydrochlorideRefChem:408119804-989-790891-21-7H-HoPhe-OEt.HClEthyl (S)-2-amino-4-phenylbutanoate hydrochlorideL-HOMOPHENYLALANINE ETHYL ESTER HYDROCHLORIDEMFCD00190691ethyl (2S)-2-amino-4-phenylbutanoate hydrochlorideethyl (2S)-2-amino-4-phenylbutanoate;hydrochloride[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azanium;chlorideL-Homophenylalanine Ethylester Hydrochloride
Show more names
LHPEH-HPH-OET HCLL-HPhe-OEt.HClH-HOPHE-OET HCLHomophe-Oet.HCLH-HOMOPHE-OET HCLL-HOMOPHE-OET.HCLH-L-Homophe-OEtHClethyl-l-homophenylalanate
ETHYL L-HOMOALANINATE HCLEthyl (2S)-2-Amino-4-phenylbutanoate Hydrochloride (L-Homophenylalanine Ethyl Ester Hydrochloride)L-homophenylalanine ethyl ester HClH-homoPhe-OEt.HClorb3029255SCHEMBL2082299DTXSID70370388PDK0392
Database identifiers
- CAS
90891-21-7- PubChem CID
- 2734606
- DTXSID
DTXSID70370388- EC Number
- 804-989-7
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 159 · 159-163 °C(lit.)
- alpha
- 26 · 26 º (c=1,CHCl3)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Powder
- color
- White to off-white to tan
- optical activity
- 20 · [α]20/D +26°, c = 1 in chloroform
- Major Application
- peptide synthesis
- InChI
- 1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1
- InChIKey
- PTFKZMFFSIYCOV-MERQFXBCSA-N
- SMILES
- Cl[H].CCOC(=O)[C@@H](N)CCc1ccccc1
- CAS DataBase Reference
- 90891 · 90891-21-7(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29224999
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesL-Homophenylalanine Ethyl Ester Hydrochloride is used to prepare optically active (-)-(amino)tetrahydrobenzazepinone .
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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