2-[4,7-Bis(Carboxymethyl)-12-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclotridec-1-Yl]Acetic Acid
[CAS# 128924-92-5]

Identification

• Name: 2-[4,7-Bis(Carboxymethyl)-12-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclotridec-1-Yl]Acetic Acid
• Synonyms: 2-[4,7-Bis(Carboxymethyl)-12-(4-Nitrobenzyl)-1,4,7,10-Tetrazacyclotridec-1-Yl]Acetic Acid; 2-[4,7-Bis(Carboxymethyl)-12-[(4-Nitrophenyl)Methyl]-1,4,7,10-Tetrazacyclotridec-1-Yl]Ethanoic Acid; 12(4-Nitrobenzyl)-1,4,7,10-Tetraazacyclotridecane-1,4,7-Triacetic Acid
• Molecular Formula: C₂₂H₃₃N₅O₈
• Molecular Weight: 495.53
• CAS Registry Number: 128924-92-5
• SMILES: C2=C(CC1CN(CCN(CCN(CCNC1)CC(=O)O)CC(=O)O)CC(=O)O)C=CC(=C2)[N+]([O-])=O
• InChI: 1S/C22H33N5O8/c28-20(29)14-24-6-5-23-12-18(11-17-1-3-19(4-2-17)27(34)35)13-26(16-22(32)33)10-9-25(8-7-24)15-21(30)31/h1-4,18,23H,5-16H2,(H,28,29)(H,30,31)(H,32,33)
• InChIKey: FURLMJAWKCZJLD-UHFFFAOYSA-N

Properties

• Density: 1.282g/cm³ (Cal.)
• Boiling point: 756.741°C at 760 mmHg (Cal.)
• Flash point: 411.462°C (Cal.)