| CAS Number | 216853-60-0 |
| Catalog Number | AG01E3SM |
| Chemical Name | 3-(3-Bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene fumarate |
| IUPAC Name | 3-(3-bromothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene;(E)-but-2-enedioic acid |
| InChI | InChI=1S/C12H14BrNS.C4H4O4/c1-14-9-2-3-10(14)7-8(6-9)12-11(13)4-5-15-12;5-3(6)1-2-4(7)8/h4-6,9-10H,2-3,7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
| InChI Key | KXBSQPLWTVQFGJ-WLHGVMLRSA-N |
| MDL Number | MFCD30182246 |
| Molecular Formula | C16H18BrNO4S |
| Molecular Weight | 400.2874 |
| SMILES | C(\C=C\C(=O)O)(=O)O.BrC1=C(SC=C1)C1=CC2CCC(C1)N2C |
| Synonyms | 216853-60-0,
AKOS025293484,
NS 3861,
3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene fumarate,
3-(3-Bromo-2-thienyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene(2E)-2-Butenedioate,
KXBSQPLWTVQFGJ-WLHGVMLRSA-N,
|
| Complexity | 410 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 399.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 400.287g/mol |
| Monoisotopic Mass | 399.014g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number