| CAS Number | 442863-80-1 |
| Catalog Number | AG00DFJ8(AGN-PC-0RSHZM) |
| Chemical Name | (R)-Cetirizine N-Oxide |
| IUPAC Name | 2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid |
| InChI | InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 |
| InChI Key | IVDOUUOLLFEMJQ-OAQYLSRUSA-N |
| MDL Number | MFCD21363672 |
| Molecular Formula | C21H25ClN2O4 |
| Molecular Weight | 404.8872 |
| SMILES | OC(=O)COCC[N+]1([O-])CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3 |
| UNII | 3937I0I7JC |
| Synonyms | UNII-3937I0I7JC,
3937I0I7JC,
442863-80-1,
Levocetirizine N-oxide,
ZINC22054206,
Acetic acid, 2-(2-(4-((R)-(4-chlorophenyl)phenylmethyl)-1-oxido-1-piperazinyl)ethoxy)-,
(R)-[2-[4-(4-Chlorophenyl)phenylmethyl]-1-oxido-1-piperazinyl]ethoxy]acetic Acid,
(R)-Cetirizine N-Oxide,
Levocetrizine N- Oxide,
CS-O-05918,
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| Complexity | 485 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 404.15g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.891g/mol |
| Monoisotopic Mass | 404.15g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 67.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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