3-{[(R)-[(3-{Bis[(²H₃)Methyl]Amino}-3-Oxopropyl)Sulfanyl]{3-[(E)-2-(7-Chloro-2-Quinolinyl)Vinyl]Phenyl}Methyl]Sulfanyl}Propanoic Acid
[CAS# 153698-86-3]

Identification

• Name: 3-{[(R)-[(3-{Bis[(²H₃)Methyl]Amino}-3-Oxopropyl)Sulfanyl]{3-[(E)-2-(7-Chloro-2-Quinolinyl)Vinyl]Phenyl}Methyl]Sulfanyl}Propanoic Acid
• Synonyms: Verlukast-d6
• Molecular Formula: C₂₆H₂₁D₆ClN₂O₃S₂
• Molecular Weight: 521.12
• CAS Registry Number: 153698-86-3
• SMILES: [2H]C([2H])([2H])N(C(=O)CCS[C@@H](c1cccc(c1)/C=C/c2ccc3ccc(cc3n2)Cl)SCCC(=O)O)C([2H])([2H])[2H]
• InChI: 1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1/i1D3,2D3
• InChIKey: AXUZQJFHDNNPFG-KHHVWKNZSA-N

Properties

• Density: 1.343g/cm³ (Cal.)
• Boiling point: 712.272°C at 760 mmHg (Cal.)
• Flash point: 384.569°C (Cal.)
• Refractive index: 1.687 (Cal.)