| CAS Number | 210686-41-2 |
| Catalog Number | AG002KWN(AGN-PC-00JEA2) |
| Chemical Name | Hydroxyebastine |
| IUPAC Name | 4-(4-benzhydryloxypiperidin-1-yl)-1-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]butan-1-one |
| InChI | InChI=1S/C32H39NO3/c1-32(2,24-34)28-17-15-25(16-18-28)30(35)14-9-21-33-22-19-29(20-23-33)36-31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,29,31,34H,9,14,19-24H2,1-2H3 |
| InChI Key | UDZUMQUGNZBRMN-UHFFFAOYSA-N |
| MDL Number | MFCD18252440 |
| Molecular Formula | C32H39NO3 |
| Molecular Weight | 485.6570 |
| SMILES | O=C(C1=CC=C(C(C)(C)CO)C=C1)CCCN(CC2)CCC2OC(C3=CC=CC=C3)C4=CC=CC=C4 |
| Synonyms | Hydroxy Ebastine,
210686-41-2,
Hydroyebastine,
CTK8F1124,
DTXSID40475394,
ZINC22060418,
AKOS030255286,
ACM210686412,
RT-013273,
FT-0669480,
1-Butanone, 4-[4-(diphenylmethoxy)-1-piperidinyl]-1-[4-(2-hydroxy-1,1-dimethylethyl)phenyl]-,
4-[4-(Diphenylmethoxy)-1-piperidinyl]-1-[4-(2-hydroxy-1,1-dimethylethyl)phenyl]-1-butanone,
HydroxyEbastine,
CID11992145,
4-(4-benzhydryloxy-1-piperidyl)-1-[4-(1-hydroxy-2-methyl-propan-2-yl)phenyl]butan-1-one,
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| Complexity | 618 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 485.293g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 485.668g/mol |
| Monoisotopic Mass | 485.293g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number