(2S)-2-Amino-3-[4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]Propanoic Acid
[CAS# 7013-53-8]

Identification

• Name: (2S)-2-Amino-3-[4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]Propanoic Acid
• Synonyms: (2S)-2-Amino-3-[4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]Propanoic Acid; (2S)-2-Amino-3-[4-(4-Hydroxy-3-Iodo-Phenoxy)-3,5-Diiodo-Phenyl]Propionic Acid; Kbioss_002577
• Molecular Formula: C₁₅H₁₂I₃NO₄
• Molecular Weight: 650.98
• CAS Registry Number: 7013-53-8 (20196-64-9)
• SMILES: [C@H](CC2=CC(=C(OC1=CC=C(C(=C1)I)O)C(=C2)I)I)(C(O)=O)N
• InChI: 1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
• InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N

Properties

• Density: 2.4±0.1g/cm³ (Cal.)
• Melting point: 234-238°C (Expl.)
• Boiling point: 563.5±50.0°C at 760 mmHg (Cal.)
• Flash point: 294.6±30.1°C (Cal.)

Safety Data

• Safety Description: 26-37-60

References

• (1): Gabriella Cavallo, Pierangelo Metrangolo, Tullio Pilati, Giuseppe Resnati, Maurizio Sansotera and Giancarlo Terraneo. Halogen bonding: a general route in anion recognition and coordination, Chem. Soc. Rev., 2010, 39, 3772.