| CAS Number | 1361504-77-9 |
| Catalog Number | AG009CMB |
| Chemical Name | DG172 (dihydrochloride) |
| IUPAC Name | (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride |
| InChI | InChI=1S/C20H20BrN3.2ClH/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21;;/h2-9,14H,10-13H2,1H3;2*1H/b17-14+;; |
| InChI Key | SABUORLIDVBCPI-WTLOABTRSA-N |
| MDL Number | MFCD29924728 |
| Molecular Formula | C20H22BrCl2N3 |
| Molecular Weight | 455.2188 |
| SMILES | Cl.Cl.BrC1=C(C=CC=C1)/C(/C#N)=C/C1=CC=C(C=C1)N1CCN(CC1)C |
| Synonyms | DG172 (dihydrochloride),
1361504-77-9,
DG 172 dihydrochloride,
HY-19737A,
AKOS027470211,
CS-5461,
(?Z)-2-Bromo-?-[[4-(4-methyl-1-piperazinyl)phenyl]methylene]benzeneacetonitrile dihydrochloride,
DG172 dihydrochloride,
A16309,
|
| Complexity | 478 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 453.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 455.221g/mol |
| Monoisotopic Mass | 453.037g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 30.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number