4-({(1R)-1-{3-[(E)-2-(7-Chloro-2-Quinolinyl)Vinyl]Phenyl}-3-[2-(2-Hydroxy-2-Propanyl)Phenyl]Propyl}Sulfanyl)-3,3-Dimethylbutanoic Acid
[CAS# 162489-70-5]

Identification

• Name: 4-({(1R)-1-{3-[(E)-2-(7-Chloro-2-Quinolinyl)Vinyl]Phenyl}-3-[2-(2-Hydroxy-2-Propanyl)Phenyl]Propyl}Sulfanyl)-3,3-Dimethylbutanoic Acid
• Synonyms: 4-{(R)-1-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-[2-(1-hydroxy-1-methyl-ethyl)-phenyl]-propylsulfanyl}-3,3-dimethyl-butyric acid; Montelukast Gem-dimethylmethylene Analogue
• Molecular Formula: C₃₅H₃₈ClNO₃S
• Molecular Weight: 588.20
• CAS Registry Number: 162489-70-5
• SMILES: CC(C)(CC(=O)O)CS[C@H](CCC1=CC=CC=C1C(C)(C)O)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3
• InChI: 1S/C35H38ClNO3S/c1-34(2,22-33(38)39)23-41-32(19-15-25-9-5-6-11-30(25)35(3,4)40)27-10-7-8-24(20-27)12-17-29-18-14-26-13-16-28(36)21-31(26)37-29/h5-14,16-18,20-21,32,40H,15,19,22-23H2,1-4H3,(H,38,39)/b17-12+/t32-/m1/s1
• InChIKey: AQCSHUUQIJHHLI-FQUAKNSKSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 742.4±60.0°C at 760 mmHg (Cal.)
• Flash point: 402.8±32.9°C (Cal.)
• Refractive index: 1.657 (Cal.)