| CAS Number | 878259-17-7 |
| Catalog Number | AG019PLH |
| Chemical Name | 3-(3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid |
| IUPAC Name | 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoic acid |
| InChI | InChI=1S/C12H14N2O3/c1-2-13-9-5-3-4-6-10(9)14(12(13)17)8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16) |
| InChI Key | ZNRNMOMUNDLEMA-UHFFFAOYSA-N |
| MDL Number | MFCD08246115 |
| Molecular Formula | C12H14N2O3 |
| Molecular Weight | 234.2512 |
| SMILES | CCN1C2=C(C=CC=C2)N(CCC(O)=O)C1=O |
| Synonyms | 3-(3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid,
878259-17-7,
3-(3-ethyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoic acid,
AC1PND9P,
AC1Q2ZWL,
CTK6E8889,
ZINC8074976,
AKOS008075129,
MCULE-1160353891,
NE50940,
EN300-24209,
3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoic acid,
CID9207761,
3-(3-ethyl-2-oxo-benzoimidazol-1-yl)propanoic Acid,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.255g/mol |
| Monoisotopic Mass | 234.1g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 60.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number