| CAS Number | 19328-35-9 |
| Catalog Number | AG00ATB3(AGN-PC-0QLYKO) |
| Chemical Name | 3-Butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
| IUPAC Name | 3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one |
| InChI | InChI=1S/C19H27NO3/c1-4-5-6-14-12-20-8-7-13-9-18(22-2)19(23-3)10-15(13)16(20)11-17(14)21/h9-10,14,16H,4-8,11-12H2,1-3H3 |
| InChI Key | CXDIPZOEHIFPBF-UHFFFAOYSA-N |
| MDL Number | MFCD12757099 |
| Molecular Formula | C19H27NO3 |
| Molecular Weight | 317.4226 |
| NSC Number | 247052 |
| SMILES | C(CCC)C1C(CC2N(CCC3=CC(=C(C=C23)OC)OC)C1)=O |
| Synonyms | NSC247052,
19328-35-9,
AC1L7VDB,
3-Des(2-methylpropyl)-3-n-Butyl Tetrabenazine,
SCHEMBL4412539,
DTXSID20311903,
NSC-247052,
3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one,
CID317154,
|
| Complexity | 413 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 317.429g/mol |
| Monoisotopic Mass | 317.199g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 38.8A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number