m-Phenylalanine mustard

HCID 20190

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Basic information

CAS: 4213-34-7
Standard SMILES: [Cl-].[NH3+]C(Cc1cccc(N(CCCl)CCCl)c1)C(=O)O
InChIKey: ZUSOCJTVMIUIBY-UHFFFAOYSA-N
Molecular formula: C13H19Cl3N2O2
Average molar mass: 341.7 g/mol
Monoisotopic mass: 340.051211

Names & identifiers

Preferred name: m-Phenylalanine mustard
IUPAC: [2-[3-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride

Names & synonyms

meta-Phenylalanine mustardm-Phenylalanine mustardNCS-273813-(m-(Bis(beta-chloroethyl)amino)phenyl)-D,L-alanine hydrochlorideALANINE, 3-(m-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-, HYDROCHLORIDE, DL-4213-34-7RefChem:351571

Database identifiers

CAS: 4213-34-7
PubChem CID: 20190

Properties

Computed structural properties

Topological polar surface area: 68.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 20
Formal charge: 0
Complexity: 273

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