| CAS Number | 1254472-97-3 |
| Catalog Number | AG01EOML(AGN-PC-0WNOXW) |
| Chemical Name | Fezagepras (sodium) |
| IUPAC Name | sodium;2-(3-pentylphenyl)acetate |
| InChI | InChI=1S/C13H18O2.Na/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15;/h5,7-9H,2-4,6,10H2,1H3,(H,14,15);/q;+1/p-1 |
| InChI Key | CNSJWSLXKSJQFE-UHFFFAOYSA-M |
| MDL Number | MFCD31657323 |
| Molecular Formula | C13H17NaO2 |
| Molecular Weight | 228.2627 |
| SMILES | C1C=CC(CC(O[Na])=O)=CC=1CCCCC |
| UNII | R05571KE07 |
| Synonyms | 1254472-97-3,
PBI-4050 sodium salt,
PBI-4050 (sodium salt),
PBI-4050,
UNII-R05571KE07,
R05571KE07,
PBI-4050 sodium,
SCHEMBL19095288,
3-Pentylbenzenacetic acid sodium salt,
3-pentylbenzeneacetic acid sodium salt,
SB17465,
HY-100775,
CS-0020275,
Benzeneacetic acid, 3-pentyl-, sodium salt (1:1),
|
| Complexity | 194 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.113g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.267g/mol |
| Monoisotopic Mass | 228.113g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 40.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number