| CAS Number | 1000406-20-1 |
| Catalog Number | AG01AAME(AGN-PC-0WOQ8L) |
| Chemical Name | 2-(4-Bromophenyl)-2-(piperazin-1-yl)acetonitrile |
| IUPAC Name | 2-(4-bromophenyl)-2-piperazin-1-ylacetonitrile |
| InChI | InChI=1S/C12H14BrN3/c13-11-3-1-10(2-4-11)12(9-14)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2 |
| InChI Key | XVWJNCXBTLEMBD-UHFFFAOYSA-N |
| MDL Number | MFCD09816843 |
| Molecular Formula | C12H14BrN3 |
| Molecular Weight | 280.1637 |
| SMILES | BrC1=CC=C(C(N2CCNCC2)C#N)C=C1 |
| Synonyms | 2-(4-bromophenyl)-2-(piperazin-1-yl)acetonitrile,
1000406-20-1,
(4-bromophenyl)(piperazin-1-yl)acetonitrile,
EN300-69007,
AC1Q24OE,
CTK7C5087,
MFCD09816843,
AKOS000157281,
AKOS022204035,
MCULE-5848403228,
NE30246,
BS-12198,
BC4154249,
Z1222331425,
|
| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.169g/mol |
| Monoisotopic Mass | 279.037g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 39.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
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Certificate of Analysis
Lot Number