2-[2-[[4-[(2-Bromoacetyl)Amino]Phenyl]Methyl]-4,7,10-Tris(Carboxymethyl)-1,4,7,10-Tetrazacyclododec-1-Yl]Acetic Acid
[CAS# 126753-62-6]

Identification

• Name: 2-[2-[[4-[(2-Bromoacetyl)Amino]Phenyl]Methyl]-4,7,10-Tris(Carboxymethyl)-1,4,7,10-Tetrazacyclododec-1-Yl]Acetic Acid
• Synonyms: 2-[2-[[4-[(2-Bromo-1-Oxoethyl)Amino]Phenyl]Methyl]-4,7,10-Tris(Carboxymethyl)-1,4,7,10-Tetrazacyclododec-1-Yl]Acetic Acid; 2-[2-[4-[(2-Bromoacetyl)Amino]Benzyl]-4,7,10-Tris(Carboxymethyl)-1,4,7,10-Tetrazacyclododec-1-Yl]Acetic Acid; 2-[2-[[4-(2-Bromoethanoylamino)Phenyl]Methyl]-4,7,10-Tris(Carboxymethyl)-1,4,7,10-Tetrazacyclododec-1-Yl]Ethanoic Acid
• Molecular Formula: C₂₅H₃₆BrN₅O₉
• Molecular Weight: 630.49
• CAS Registry Number: 126753-62-6
• SMILES: C2=C(CC1N(CCN(CCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C=CC(=C2)NC(=O)CBr
• InChI: 1S/C25H36BrN5O9/c26-12-21(32)27-19-3-1-18(2-4-19)11-20-13-30(16-24(37)38)8-7-28(14-22(33)34)5-6-29(15-23(35)36)9-10-31(20)17-25(39)40/h1-4,20H,5-17H2,(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: AOBVUTGWKRRSRO-UHFFFAOYSA-N

Properties

• Density: 1.465g/cm³ (Cal.)
• Boiling point: 892.971°C at 760 mmHg (Cal.)
• Flash point: 493.851°C (Cal.)