| CAS Number | 22235-98-9 |
| Catalog Number | AG00C2HV(AGN-PC-0QYVDB) |
| Chemical Name | N-Butylnorscopolamine hydrochloride |
| IUPAC Name | (9-butyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;hydrochloride |
| InChI | InChI=1S/C20H27NO4.ClH/c1-2-3-9-21-16-10-14(11-17(21)19-18(16)25-19)24-20(23)15(12-22)13-7-5-4-6-8-13;/h4-8,14-19,22H,2-3,9-12H2,1H3;1H/t14?,15-,16?,17?,18?,19?;/m1./s1 |
| InChI Key | SSLCPCNDUBUVAN-FDOJSRBYSA-N |
| MDL Number | MFCD31561785 |
| Molecular Formula | C20H28ClNO4 |
| Molecular Weight | 381.8936 |
| SMILES | Cl.CCCCN1[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4 |
| Synonyms | N-Butyl Nor Scopolamine Hydrochloride,
22235-98-9,
N-Butylnorhyoscine Hydrochloride,
DTXSID30747279,
N-Butylnorscopolamine Hydrochloride,
FT-0664157,
[7(S)-(1|A2|A,4|A,5|A,7|A)]-|A-(Hydroxymethyl)benzeneacetic Acid,
9-Butyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester Hydrochloride,
8-Butyl-6|A,7|A-epoxy-1|AH,5|AH-nortropan-3|A-ol (-)-Tropate Ester Hydrochloride,
9-Butyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate--hydrogen chloride (1/1),
SSLCPCNDUBUVAN-FDOJSRBYSA-N,
|
| Complexity | 460 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 381.171g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 381.897g/mol |
| Monoisotopic Mass | 381.171g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 62.3A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number