Basic information
- CAS
67892-95-9- Standard SMILES
COC(=O)CCN(CCC#N)c1ccccc1- InChIKey
CWCYJRVQCBCDTJ-UHFFFAOYSA-N- Molecular formula
- C13H16N2O2
- Average molar mass
- 232.28 g/mol
- Monoisotopic mass
- 232.12117775
Names & identifiers
- Preferred name
- beta-Alanine, N-(2-cyanoethyl)-N-phenyl-, methyl ester
- IUPAC
- methyl 3-[N-(2-cyanoethyl)anilino]propanoate
- English name
- methyl N-(2-cyanoethyl)-N-phenyl-beta-alaninate
- Molecular formula
- C13H16N2O2
- Molecular weight
- 232.28
Names & synonyms
67892-95-9beta-Alanine, N-(2-cyanoethyl)-N-phenyl-, methyl esterEINECS 267-596-43-((2-(Carbomethoxy)ethyl)phenylamino)propanenitrile.beta.-Alanine, N-(2-cyanoethyl)-N-phenyl-, methyl esterDTXSID5070781RefChem:567167DTXCID0045208Methyl N-(2-cyanoethyl)-N-phenyl-beta-alaninatemethyl 3-[N-(2-cyanoethyl)anilino]propanoateSCHEMBL11330158CWCYJRVQCBCDTJ-UHFFFAOYSA-N
Show more names
N-cyanoethyl-N-methoxycarbonylethylanilinemethyl N-(2-cyanoethyl)-N-phenyl-β-alaninateβ-Alanine, N-(2-cyanoethyl)-N-phenyl-, methyl ester
NS00036257
Database identifiers
- CAS
67892-95-9- PubChem CID
- 105992
- DTXSID
DTXSID5070781- EC Number
- 267-596-4
- Nikkaji
- J287.641H
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- EPA Substance Registry System
- .beta.-Alanine, N-(2-cyanoethyl)-N-phenyl-, methyl ester (67892-95-9)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information.beta.-Alanine, N-(2-cyanoethyl)-N-phenyl-, methyl ester: INACTIVE
Upstream & downstream products
Downstream products
Suppliers2 total
Alfa Chemistry+1-5166625404 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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