| CAS Number | 80976-68-7 |
| Catalog Number | AG008LH1(AGN-PC-0JPQKO) |
| Chemical Name | Oxybutynin N-Oxide 90% |
| IUPAC Name | 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy-N,N-diethylbut-2-yn-1-amine oxide |
| InChI | InChI=1S/C22H31NO4/c1-3-23(26,4-2)17-11-12-18-27-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 |
| InChI Key | LBINNMJXZZEDOO-UHFFFAOYSA-N |
| MDL Number | MFCD18252578 |
| Molecular Formula | C22H31NO4 |
| Molecular Weight | 373.4858 |
| SMILES | CC[N+]([O-])(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2 |
| Synonyms | oxybutynin N-oxide,
Oxybutynin N-oxide,
80976-68-7,
4-(diethylnitroryl)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate,
AC1L52QY,
SCHEMBL4106494,
CTK5E8363,
AKOS030240036,
FT-0673413,
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy-N,N-diethylbut-2-yn-1-amine oxide,
Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester, N-oxide,
Oxybutynin N oxide,
oxybutyninN-oxide,
C22-H31-N-O4,
CID168892,
CS-O-01426,
|A-Cyclohexyl-|A-hydroxybenzeneacetic Acid 4-(Diethyloxidoamino)-2-butyn-1-yl Ester,
|
| Complexity | 533 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 373.225g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 373.493g/mol |
| Monoisotopic Mass | 373.225g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 64.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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