| CAS Number | 948841-07-4 |
| Catalog Number | AG01E60P(AGN-PC-0WNHEI) |
| Chemical Name | (2E)-1-(5-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-one |
| IUPAC Name | (E)-1-(5-bromothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
| InChI | InChI=1S/C15H14BrNOS/c1-17(2)12-6-3-11(4-7-12)5-8-13(18)14-9-10-15(16)19-14/h3-10H,1-2H3/b8-5+ |
| InChI Key | PTLDLBSWTKNYCY-VMPITWQZSA-N |
| MDL Number | MFCD30718167 |
| Molecular Formula | C15H14BrNOS |
| Molecular Weight | 336.2468 |
| SMILES | C(/C=C/C1=CC=C(N(C)C)C=C1)(=O)C2=CC=C(Br)S2 |
| Synonyms | 948841-07-4,
TB5,
BCP24913,
EX-A1231,
ZINC48502322,
AKOS032945039,
TB5, >=98% (HPLC),
CS-6169,
HY-100975,
(2E)-1-(5-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-one,
1-(5-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]-2-propene-1-one,
|
| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 334.998g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 336.247g/mol |
| Monoisotopic Mass | 334.998g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 48.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number