| CAS Number | 6646-65-7 |
| Catalog Number | AG01AB8B |
| Chemical Name | 4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanoic acid |
| IUPAC Name | 4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid |
| InChI | InChI=1S/C11H12N2O3/c14-10(15)3-1-2-7-4-5-8-9(6-7)13-11(16)12-8/h4-6H,1-3H2,(H,14,15)(H2,12,13,16) |
| InChI Key | XNEGUTSSQSNXMQ-UHFFFAOYSA-N |
| MDL Number | MFCD11168388 |
| Molecular Formula | C11H12N2O3 |
| Molecular Weight | 220.2246 |
| SMILES | OC(CCCC1=CC2=C(NC(N2)=O)C=C1)=O |
| Synonyms | 4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanoic acid,
6646-65-7,
AC1Q75E1,
ZINC20217134,
AKOS008112755,
MCULE-9005257790,
NE26393,
EN300-70768,
1H-Benzimidazole-5-butanoic acid, 2,3-dihydro-2-oxo-,
Z1222331844,
4-(2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-butyric acid,
|
| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.228g/mol |
| Monoisotopic Mass | 220.085g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number