| CAS Number | 937275-23-5 |
| Catalog Number | AG00GXWH(AGN-PC-0WAE6C) |
| Chemical Name | Montelukast Methyl Ketone |
| IUPAC Name | 2-[1-[[(1R)-3-(2-acetylphenyl)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid |
| InChI | InChI=1S/C34H32ClNO3S/c1-23(37)30-8-3-2-6-25(30)12-16-32(40-22-34(17-18-34)21-33(38)39)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(35)20-31(26)36-29/h2-11,13-15,19-20,32H,12,16-18,21-22H2,1H3,(H,38,39)/b14-9+/t32-/m1/s1 |
| InChI Key | DYLOVNSFPNMSRY-OTVRWNPNSA-N |
| MDL Number | MFCD19705146 |
| Molecular Formula | C34H32ClNO3S |
| Molecular Weight | 570.1408 |
| SMILES | C(C)(=O)C1=C(C=CC=C1)CC[C@H](C1=CC(=CC=C1)\C=C\C1=NC2=CC(=CC=C2C=C1)Cl)SCC1(CC1)CC(=O)O |
| UNII | 42YE9Y3PHY |
| Synonyms | Montelukast Methyl Ketone,
UNII-42YE9Y3PHY,
42YE9Y3PHY,
937275-23-5,
Montelukast sodium specified impurity F [EP],
Montelukast sodium, methylketone impurity- [USP],
SCHEMBL537796,
DTXSID60239556,
ZINC67665215,
(1-((((1R)-3-(2-Acetylphenyl)-1-(3-((E)-2-(7-chloroquinolin-2-yl)ethenyl)phenyl)propyl)sulfanyl)methyl)cyclopropyl)acetic acid,
Cyclopropaneacetic acid, 1-((((1R)-3-(2-acetylphenyl)-1-(3-((1E)-2-(7-chloro-2-quinolinyl)ethenyl)phenyl)propyl)thio)methyl)-,
1-[[[(1R)-3-(2-Acetylphenyl)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]thio]methyl]cyclopropaneacetic Acid,
|
| Complexity | 890 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 569.179g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 570.144g/mol |
| Monoisotopic Mass | 569.179g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 92.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number