2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-{2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid

• ChemBase ID: 173042
• Molecular Formular: C37H40ClNO5S
• Molecular Mass: 646.2352
• Monoisotopic Mass: 645.23157207
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H](CCc1c(cccc1)C(C)(O)COCOC)SCC1(CC1)CC(=O)O)Cl
• Canonical SMILES: COCOCC(c1ccccc1CC[C@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCC1(CC1)CC(=O)O)(O)C
• InChI: InChI=1S/C37H40ClNO5S/c1-36(42,23-44-25-43-2)32-9-4-3-7-27(32)13-17-34(45-24-37(18-19-37)22-35(40)41)29-8-5-6-26(20-29)10-15-31-16-12-28-11-14-30(38)21-33(28)39-31/h3-12,14-16,20-21,34,42H,13,17-19,22-25H2,1-2H3,(H,40,41)/b15-10+/t34-,36?/m1/s1
• InChIKey: GDWHPGYYQWDPST-VPDRCCDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-{2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• IUPAC Traditional name: [1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-{2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• Synonyms: 1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-[1-hydroxy-2-(methoxymethoxy)-1-methylethyl]phenyl]propyl]thio]methyl]cyclopropaneacetic Acid; 2-Methoxymethyl Montelukast 1,2-Diol(Mixture of Diastereomers)

Database IDs

• CAS Number: 184764-27-0
• PubChem SID: 164228952
• PubChem CID: 10627973

CALCULATED PROPERTIES

• Acid pKa: 4.3987055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.2036242
• LogD (pH = 7.4): 5.4532604
• Log P: 8.152277
• Molar Refractivity: 181.6518 cm^3
• Polarizability: 72.13349 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Semi-Solid

DETAILS

Toronto Research Chemicals - M264520

Intermediate in the production of Montelukast metabolites