| CAS Number | 400880-08-2 |
| Catalog Number | AG01A0VC |
| Chemical Name | 3-amino-2-[(2-cyanophenyl)methyl]-1H-isoindol-2-ium chloride |
| IUPAC Name | 2-[(3-amino-1H-isoindol-2-ium-2-yl)methyl]benzonitrile;chloride |
| InChI | InChI=1S/C16H13N3.ClH/c17-9-12-5-1-2-6-13(12)10-19-11-14-7-3-4-8-15(14)16(19)18;/h1-8,18H,10-11H2;1H |
| InChI Key | MIMFBZNGGRKDIT-UHFFFAOYSA-N |
| MDL Number | MFCD00192988 |
| Molecular Formula | C16H14ClN3 |
| Molecular Weight | 283.7555 |
| SMILES | [Cl-].NC1C2=C(C=CC=C2)C[N+]=1CC1=C(C#N)C=CC=C1 |
| Synonyms | 3-amino-2-[(2-cyanophenyl)methyl]-1H-isoindol-2-ium chloride,
400880-08-2,
AKOS003629447,
MCULE-8158231194,
NE36825,
EN300-111109,
3-amino-2-(2-cyanobenzyl)-1H-isoindol-2-ium chloride,
F0111-0144,
Z275368936,
|
| Complexity | 417 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.759g/mol |
| Monoisotopic Mass | 283.088g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number