| CAS Number | 3892-78-2 |
| Catalog Number | AG01EPDF(AGN-PC-0RI595) |
| Chemical Name | 10-(3-(4-(2-chloroethyl)piperazin-1-yl)propyl)-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride |
| IUPAC Name | 10-[3-[4-(2-chloroethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride |
| InChI | InChI=1S/C22H25ClF3N3S.ClH/c23-8-11-28-14-12-27(13-15-28)9-3-10-29-18-4-1-2-5-20(18)30-21-7-6-17(16-19(21)29)22(24,25)26;/h1-2,4-7,16H,3,8-15H2;1H |
| InChI Key | KGXTXMNKUAOQHG-UHFFFAOYSA-N |
| Molecular Formula | C22H27Cl3F3N3S |
| Molecular Weight | 528.8891 |
| NSC Number | 62325 |
| SMILES | ClCCN1CCN(CCCN2C(C=CC=C3)=C3SC4=C2C=C(C(F)(F)F)C=C4)CC1.Cl.Cl |
| Synonyms | SMR000146101,
3892-78-2,
MLS000552586,
10-{3-[4-(2-Chloro-ethyl)-piperazin-1-yl]-propyl}-2-trifluoromethyl-10H-phenothiazine,
MLS001306391,
CHEMBL1519379,
DTXSID30429563,
NSC62325,
NSC-62325,
CID9550045,
|
| Complexity | 544 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 491.118g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 492.426g/mol |
| Monoisotopic Mass | 491.118g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 35A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number