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CAS 54940-95-3

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2-[[Bis(2-chloroethyl)amino]methyl]-5-nitrophenylalanine

Description:
2-[[Bis(2-chloroethyl)amino]methyl]-5-nitrophenylalanine, with the CAS number 54940-95-3, is a synthetic compound that belongs to the class of amino acids modified with a nitro group and a bis(2-chloroethyl)amino side chain. This compound features a phenylalanine backbone, which is an essential amino acid, and is characterized by the presence of a nitro group at the 5-position of the aromatic ring, contributing to its potential reactivity and biological activity. The bis(2-chloroethyl)amino group is known for its alkylating properties, which can interact with nucleophiles in biological systems, making this compound of interest in medicinal chemistry, particularly in the development of anticancer agents. The presence of chlorine atoms enhances its electrophilic character, which may lead to DNA cross-linking. Overall, this compound's unique structure suggests potential applications in targeted therapies, although its safety and efficacy would require thorough investigation in preclinical and clinical studies.
Formula:C14H19Cl2N3O4
InChI:InChI=1S/C14H19Cl2N3O4/c15-3-5-18(6-4-16)9-10-1-2-12(19(22)23)7-11(10)8-13(17)14(20)21/h1-2,7,13H,3-6,8-9,17H2,(H,20,21)
InChI key:InChIKey=VEBTZMUIBMIPCD-UHFFFAOYSA-N
SMILES:C(C(C(O)=O)N)C1=C(CN(CCCl)CCCl)C=CC(N(=O)=O)=C1
Synonyms:
  • 2-[[Bis(2-chloroethyl)amino]methyl]-5-nitrophenylalanine
  • NSC 245413
  • Phenylalanine, 2-[[bis(2-chloroethyl)amino]methyl]-5-nitro-
  • AT 1258
  • Nitrocaphane
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