beta-Alanine, N,N-bis(2-chloroethyl)-, hydrochloride

HCID 57396

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Basic information

CAS: 98435-03-1
Standard SMILES: O=C(O)CC[NH+](CCCl)CCCl.[Cl-]
InChIKey: HDNAUNRJPOGZRY-UHFFFAOYSA-N
Molecular formula: C7H14Cl3NO2
Average molar mass: 250.5 g/mol
Monoisotopic mass: 249.009012

Names & identifiers

Preferred name: beta-Alanine, N,N-bis(2-chloroethyl)-, hydrochloride
IUPAC: 2-carboxyethyl-bis(2-chloroethyl)azanium chloride

Names & synonyms

beta-ALANINE, N,N-BIS(2-CHLOROETHYL)-, HYDROCHLORIDE98435-03-1RefChem:1079584N,N-Bis(2-chloroethyl)-beta-alanine hydrochloride3-(Bis-(2-chloroethyl)amino)propionic acid hydrochloride

Database identifiers

CAS: 98435-03-1
PubChem CID: 57396

Properties

Computed structural properties

Topological polar surface area: 41.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 13
Formal charge: 0
Complexity: 127

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