(2-{4-[(S)-(4-Chlorophenyl)(Phenyl)Methyl]-1-Piperazinyl}Ethoxy)Acetic Acid
[CAS# 130018-76-7]

Identification

• Name: (2-{4-[(S)-(4-Chlorophenyl)(Phenyl)Methyl]-1-Piperazinyl}Ethoxy)Acetic Acid
• Synonyms: (S)-Cetirizine
• Molecular Formula: C₂₁H₂₅ClN₂O₃
• Molecular Weight: 388.89
• CAS Registry Number: 130018-76-7
• SMILES: C1CN(CCN1CCOCC(=O)O)[C@@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl
• InChI: 1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m0/s1
• InChIKey: ZKLPARSLTMPFCP-NRFANRHFSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 542.1±45.0°C at 760 mmHg (Cal.)
• Flash point: 281.6±28.7°C (Cal.)
• Refractive index: 1.589 (Cal.)