Basic information
- CAS
91802-85-6- Standard SMILES
O=C(O)CC[NH+](CCCl)Cc1ccccc1.[Cl-]- InChIKey
FWACOTOTSNQGAU-UHFFFAOYSA-N- Molecular formula
- C12H17Cl2NO2
- Average molar mass
- 278.17 g/mol
- Monoisotopic mass
- 277.0636342
Names & identifiers
- Preferred name
- beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride
- IUPAC
- benzyl-(2-carboxyethyl)-(2-chloroethyl)azanium chloride
Names & synonyms
91802-85-6beta-ALANINE, N-BENZYL-N-(2-CHLOROETHYL)-, HYDROCHLORIDERefChem:1079601N-Benzyl-N-(2-chloroethyl)-beta-alanine hydrochloride
Database identifiers
- CAS
91802-85-6- PubChem CID
- 56299
Properties
Computed structural properties
- Topological polar surface area
- 41.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 205
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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