(2S)-2-[[4-[Bis(2-Chloroethyl)Amino]Benzoyl]Amino]Pentanedioic Acid
[CAS# 3086-06-4]

Identification

• Name: (2S)-2-[[4-[Bis(2-Chloroethyl)Amino]Benzoyl]Amino]Pentanedioic Acid
• Synonyms: (2S)-2-[[[4-[Bis(2-Chloroethyl)Amino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; (2S)-2-[[4-[Bis(2-Chloroethyl)Amino]Benzoyl]Amino]Glutaric Acid; (2S)-2-[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Carbonylamino]Pentanedioic Acid
• Molecular Formula: C₁₆H₂₀Cl₂N₂O₅
• Molecular Weight: 391.25
• CAS Registry Number: 3086-06-4
• SMILES: [C@@H](NC(=O)C1=CC=C(N(CCCl)CCCl)C=C1)(C(=O)O)CCC(=O)O
• InChI: 1S/C16H20Cl2N2O5/c17-7-9-20(10-8-18)12-3-1-11(2-4-12)15(23)19-13(16(24)25)5-6-14(21)22/h1-4,13H,5-10H2,(H,19,23)(H,21,22)(H,24,25)/t13-/m0/s1
• InChIKey: LRCUUYWRKCVRFZ-ZDUSSCGKSA-N

Properties

• Density: 1.401g/cm³ (Cal.)
• Boiling point: 652.223°C at 760 mmHg (Cal.)
• Flash point: 348.252°C (Cal.)