| CAS Number | 957890-42-5 |
| Catalog Number | AG01DOOU(AGN-PC-0W5EAA) |
| Chemical Name | 3-Quinolineacetic acid, 6-chloro-2-methyl-4-phenyl-a-propyl- |
| IUPAC Name | 2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid |
| InChI | InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25) |
| InChI Key | XRPUJSGGRFQZPJ-UHFFFAOYSA-N |
| MDL Number | MFCD18206788 |
| Molecular Formula | C21H20ClNO2 |
| Molecular Weight | 353.842 |
| SMILES | C1(Cl)C=C2C(C3C=CC=CC=3)=C(C(CCC)C(O)=O)C(C)=NC2=CC=1 |
| Synonyms | HIV-1 integrase inhibitor 2,
957890-42-5,
2-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid,
C21H20ClNO2,
CHEMBL2180479,
SCHEMBL10325642,
DTXSID50647348,
3721AH,
CS-0685,
NCGC00378998-01,
HY-10522,
AB0165610,
W-5714,
2-(6-chloro-2-methyl-4-phenyl-3-quinolyl)pentanoic acid,
2-(2-Methyl-4-phenyl-6-chloroquinoline-3-yl)pentanoic acid,
3-Quinolineacetic acid, 6-chloro-2-methyl-4-phenyl-a-propyl-,
XRPUJSGGRFQZPJ-UHFFFAOYSA-N,
A3462,
|
| Complexity | 451 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 353.118g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 353.846g/mol |
| Monoisotopic Mass | 353.118g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 50.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number