2-[13-[[4-[(2-Bromoacetyl)Amino]Phenyl]Methyl]-4,8,11-Tris(Carboxymethyl)-1,4,8,11-Tetrazacyclotetradec-1-Yl]Acetic Acid
[CAS# 121697-38-9]

Identification

• Name: 2-[13-[[4-[(2-Bromoacetyl)Amino]Phenyl]Methyl]-4,8,11-Tris(Carboxymethyl)-1,4,8,11-Tetrazacyclotetradec-1-Yl]Acetic Acid
• Synonyms: 2-[13-[[4-[(2-Bromo-1-Oxoethyl)Amino]Phenyl]Methyl]-4,8,11-Tris(Carboxymethyl)-1,4,8,11-Tetrazacyclotetradec-1-Yl]Acetic Acid; 2-[13-[4-[(2-Bromoacetyl)Amino]Benzyl]-4,8,11-Tris(Carboxymethyl)-1,4,8,11-Tetrazacyclotetradec-1-Yl]Acetic Acid; 2-[13-[[4-(2-Bromoethanoylamino)Phenyl]Methyl]-4,8,11-Tris(Carboxymethyl)-1,4,8,11-Tetrazacyclotetradec-1-Yl]Ethanoic Acid
• Molecular Formula: C₂₇H₄₀BrN₅O₉
• Molecular Weight: 658.55
• CAS Registry Number: 121697-38-9
• SMILES: C2=C(CC1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C=CC(=C2)NC(=O)CBr
• InChI: 1S/C27H40BrN5O9/c28-13-23(34)29-22-4-2-20(3-5-22)12-21-14-32(18-26(39)40)10-8-30(16-24(35)36)6-1-7-31(17-25(37)38)9-11-33(15-21)19-27(41)42/h2-5,21H,1,6-19H2,(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
• InChIKey: GNTDHMNLBPOHHM-UHFFFAOYSA-N

Properties

• Density: 1.413g/cm³ (Cal.)
• Boiling point: 891.042°C at 760 mmHg (Cal.)
• Flash point: 492.684°C (Cal.)