| CAS Number | 150214-93-0 |
| Catalog Number | AG00ADAU(AGN-PC-0Q4DQJ) |
| Chemical Name | trans-Haloperidol N-Oxide |
| IUPAC Name | 4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one |
| InChI | InChI=1S/C21H23ClFNO3/c22-18-7-5-17(6-8-18)21(26)11-14-24(27,15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 |
| InChI Key | LDKZFGVWYVWUSG-UHFFFAOYSA-N |
| MDL Number | MFCD31562928 |
| Molecular Formula | C21H23ClFNO3 |
| Molecular Weight | 391.8636 |
| SMILES | O=C(CCC[N@+]1([O-])CC[C@](C2=CC=C(Cl)C=C2)(O)CC1)C3=CC=C(F)C=C3 |
| Synonyms | Haloperidol N-Oxide,
148406-51-3,
trans-Haloperidol N-Oxide,
SCHEMBL4788982,
DTXSID50473907,
ZINC36464350,
150214-93-0,
150214-94-1,
ACM148406513,
FT-0669104,
[Mech. mix. of H103720/H103725]",
1alpha-[4-Oxo-4-(4-fluorophenyl)butyl]-4alpha-hydroxy-4-(4-chlorophenyl)piperidine 1-oxide,
1alpha-[4-Oxo-4-(4-fluorophenyl)butyl]-4beta-hydroxy-4-(4-chlorophenyl)piperidine 1-oxide,
4-[4-(4-Chlorophenyl)-4-hydroxy-1-oxido-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone,
4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone N-Oxide,
Haloperidol-N-oxide,
CS-O-06079,
CID11825335,
CID 11825335,
|
| Complexity | 494 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 391.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 391.867g/mol |
| Monoisotopic Mass | 391.135g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number