| CAS Number | 203395-82-8 |
| Catalog Number | AG00C2CM(AGN-PC-0QTQ9X) |
| Chemical Name | 2-Deschloro Aripiprazole |
| IUPAC Name | 7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one |
| InChI | InChI=1S/C23H28ClN3O2/c24-19-4-3-5-20(16-19)27-13-11-26(12-14-27)10-1-2-15-29-21-8-6-18-7-9-23(28)25-22(18)17-21/h3-6,8,16-17H,1-2,7,9-15H2,(H,25,28) |
| InChI Key | SHHUSQIOAKPGMO-UHFFFAOYSA-N |
| MDL Number | MFCD23380767 |
| Molecular Formula | C23H28ClN3O2 |
| Molecular Weight | 413.9403 |
| SMILES | ClC=1C=C(C=CC1)N1CCN(CC1)CCCCOC1=CC=C2CCC(NC2=C1)=O |
| Synonyms | 203395-82-8,
2-Deschloro Aripiprazole,
AGN-PC-0N6UB0,
CHEMBL158986,
QUI127,
SCHEMBL13532793,
DTXSID40441933,
7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one,
2(1H)-Quinolinone, 7-[4-[4-(3-chlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-,
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2(1H)-one,
Aripiprazole 2-Deschloro Impurity,
SHHUSQIOAKPGMO-UHFFFAOYSA-N,
CID10573806,
|
| Complexity | 526 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 413.187g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 413.946g/mol |
| Monoisotopic Mass | 413.187g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 44.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number