| CAS Number | 218924-25-5 |
| Catalog Number | AG007OUM(AGN-PC-04TNR0) |
| Chemical Name | 1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo- |
| IUPAC Name | (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde |
| InChI | InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2/b10-5+ |
| InChI Key | LZGGUFLRKIMBDQ-BJMVGYQFSA-N |
| MDL Number | MFCD24369049 |
| Molecular Formula | C13H11NO4 |
| Molecular Weight | 245.2307 |
| SMILES | O=CN1CCC(=Cc2ccc3c(c2)OCO3)C1=O |
| Synonyms | KNK 437,
KNK-437,
KNK437,
KNK437,
218924-25-5,
KNK-437,
Heat Shock Protein Inhibitor I,
KNK-437 pound>>knk437,
ZINC7508,
1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-,
AOB1644,
BCP28527,
EX-A2251,
AKOS030524417,
CS-5659,
HY-100110,
KNK 437,
LZGGUFLRKIMBDQ-BJMVGYQFSA-N,
C410027,
|
| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 245.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.234g/mol |
| Monoisotopic Mass | 245.069g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number