2-[1-({[(1S)-1-{3-[(1R)-1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]phenyl}-2-(7-chloroquinolin-2-yl)ethyl]sulfanyl}methyl)cyclopropyl]acetic acid

• ChemBase ID: 174781
• Molecular Formular: C41H46ClNO5S2
• Molecular Mass: 732.39064
• Monoisotopic Mass: 731.25059326
• SMILES: c1cc(cc2c1ccc(n2)C[C@@H](c1cccc(c1)[C@@H](CCc1c(cccc1)C(O)(C)C)SCC1(CC(=O)O)CC1)SCC1(CC(=O)O)CC1)Cl
• Canonical SMILES: OC(=O)CC1(CS[C@H](c2cccc(c2)[C@@H](CCc2ccccc2C(O)(C)C)SCC2(CC2)CC(=O)O)Cc2ccc3c(n2)cc(cc3)Cl)CC1
• InChI: InChI=1S/C41H46ClNO5S2/c1-39(2,48)33-9-4-3-6-27(33)12-15-35(49-25-40(16-17-40)23-37(44)45)29-7-5-8-30(20-29)36(50-26-41(18-19-41)24-38(46)47)22-32-14-11-28-10-13-31(42)21-34(28)43-32/h3-11,13-14,20-21,35-36,48H,12,15-19,22-26H2,1-2H3,(H,44,45)(H,46,47)/t35-,36+/m1/s1
• InChIKey: SJNODSMYYCYZTO-XDSPJLLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({[(1S)-1-{3-[(1R)-1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]phenyl}-2-(7-chloroquinolin-2-yl)ethyl]sulfanyl}methyl)cyclopropyl]acetic acid
• IUPAC Traditional name: [1-({[(1S)-1-{3-[(1R)-1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]phenyl}-2-(7-chloroquinolin-2-yl)ethyl]sulfanyl}methyl)cyclopropyl]acetic acid
• Synonyms: Montelukast Bis-sulfide (Mixture of Diastereomers); 1-[[[(1R)-1-[3-[(1R)-1-[[[1-(Carboxymethyl)cyclopropyl]methyl]thio]-2-(7-chloro-2-quinolinyl)ethyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid

Database IDs

• CAS Number: 1187586-61-3
• PubChem SID: 164230691
• PubChem CID: 44224648

CALCULATED PROPERTIES

• Acid pKa: 4.1604595
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 6.728484
• LogD (pH = 7.4): 3.2595384
• Log P: 8.604298
• Molar Refractivity: 203.1566 cm^3
• Polarizability: 80.96984 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 53-60°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M567985

Montelukast impurity.