(1S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol

• ChemBase ID: 164635
• Molecular Formular: C29H28ClNO2
• Molecular Mass: 457.99112
• Monoisotopic Mass: 457.18085682
• SMILES: c1c(cc2c(c1)ccc(n2)/C=C/c1cccc(c1)[C@H](CCc1c(cccc1)C(O)(C)C)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2)/C=C/c1cccc(c1)[C@H](CCc1ccccc1C(O)(C)C)O
• InChI: InChI=1S/C29H28ClNO2/c1-29(2,33)26-9-4-3-7-21(26)13-17-28(32)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m0/s1
• InChIKey: ZSHIDKYITZZTLA-FCPABOFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• IUPAC Traditional name: (1S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
• Synonyms: (S)-α-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-2-(1-hydroxy-1-methylethyl)benzenepropanol; 2-[3-(S)-[3-(2-(7-Chloro-2-quinolinyl)ethenyl)phenyl]-3-hydroxypropyl]phenyl-2-propanol; (S)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propan-1-ol

Database IDs

• CAS Number: 287930-77-2; 142569-70-8
• PubChem SID: 162258770
• PubChem CID: 11612270

CALCULATED PROPERTIES

• Acid pKa: 14.21751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.986479
• LogD (pH = 7.4): 6.9883456
• Log P: 6.9883695
• Molar Refractivity: 136.1194 cm^3
• Polarizability: 53.84971 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale-Yellow Solid
• Melting Point: 60-68°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C379995

A montelukast impurity.