| CAS Number | 909849-96-3 |
| Catalog Number | AG006SHK(AGN-PC-0WAE6E) |
| Chemical Name | 2-(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)sulfinyl)methyl)cyclopropyl)acetic acid |
| IUPAC Name | 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfinylmethyl]cyclopropyl]acetic acid |
| InChI | InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+ |
| InChI Key | QFTNWCBEAVHLQA-XNTDXEJSSA-N |
| MDL Number | MFCD09841063 |
| Molecular Formula | C35H36ClNO4S |
| Molecular Weight | 602.1826 |
| SMILES | ClC1=CC=C2C=CC(=NC2=C1)C=CC=1C=C(C=CC1)C(CCC1=C(C=CC=C1)C(C)(C)O)S(=O)CC1(CC1)CC(=O)O |
| Synonyms | Montelukast Sulfoxide(Mixture of Diastereomers),
909849-96-3,
Montelukast M2,
SCHEMBL17244776,
Montalukast Sulfoxide(EP Imp - C),
AKOS030530212,
RT-013938,
A1-01774,
1-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfinyl]methyl]cyclopropaneacetic Acid,
2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid,
|
| Complexity | 967 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 601.205g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 602.186g/mol |
| Monoisotopic Mass | 601.205g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.3 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number