N-(Phenylmethyl)-beta-alanine ethyl ester
Basic information
- CAS
23583-21-3- Standard SMILES
CCOC(=O)CCNCc1ccccc1- InChIKey
HCTJHQFFNDLDPF-UHFFFAOYSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
- Monoisotopic mass
- 207.12592878
Names & identifiers
- Preferred name
- N-(Phenylmethyl)-beta-alanine ethyl ester
- IUPAC
- ethyl 3-(benzylamino)propanoate
- English name
- Ethyl 3-(benzylamino)propanoate
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
23583-21-3Ethyl N-benzyl-beta-alaninateDTXSID90178222RefChem:1091450DTXCID20100713N-(Phenylmethyl)-beta-alanine ethyl ester245-759-0Ethyl 3-(benzylamino)propanoateEthyl 3-(Benzylamino)propionateN-Benzyl-beta-alanine Ethyl EsterMFCD000855413-Benzylaminopropionic acid ethyl ester
Show more names
N-Benzyl-β-alanine Ethyl Esterbzl-á-ala-oetBzl-beta-Ala-OEtN-Benzyl-b-alanine ethyl estern-benzyl-á-alanine ethyl esterN-BENZYL-SS-ALANINE ETHYL ESTEREthyl 4-(benzylamino)propanoate
3-Benzylamino-propionic acid ethyl esterETHYL N-BENZYL-3-AMINOPROPIONATEbeta-Alanine, N-(phenylmethyl)-, ethyl esterEINECS 245-759-0NCIOpen2_003945NSC-74954N-Benzyl-3-aminopropionic Acid Ethyl EsterAB00085937-01
Database identifiers
- CAS
23583-21-3- PubChem CID
- 90196
- DTXSID
DTXSID90178222- UNII
- B6S55SEY2P
- EC Number
- 245-759-0
- Nikkaji
- J31.446C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Boiling point
- 150 °C · 150 °C
- Density
- 1.017 g/mL · 1.017 g/mL at 25 °C
- refractive index
- 1.503 · 1.503
- Flash point
- 150 °C/0.2mm · 150°C/0.2mm
- storage temp.
- -20 °C · -20°C
- pka
- 8.57 · 8.57±0.19(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
- InChIKey
- HCTJHQFFNDLDPF-UHFFFAOYSA-N
- SMILES
- C(C1C=CC=CC=1)NCCC(=O)OCC
- CAS DataBase Reference
- 23583 · 23583-21-3(CAS DataBase Reference)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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
Warning
H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (88.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 36/38-52/53-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-61
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
UsesN-Benzyl-β-alanine Ethyl Ester is used as a reagent in organic synthesis including that of dipivaloyloxyphenyl aminopropionate β-agonist prodrugs which are used in the treatment of psoriasis. It is also used in the synthesis of N,N''-dithiobis(N-benzyl-β-alanine) dethyl ester, which is an important intermediate of insecticide OK-135, and in synthesis of spiropiperidine-based orexin-2 receptor (OX2R) antagonists.
Upstream & downstream products
Upstream raw materials
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