| CAS Number | 1039976-04-9 |
| Catalog Number | AG019UXJ |
| Chemical Name | 1-(carbamoylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid |
| IUPAC Name | 1-(2-amino-2-oxoethyl)benzimidazole-5-carboxylic acid |
| InChI | InChI=1S/C10H9N3O3/c11-9(14)4-13-5-12-7-3-6(10(15)16)1-2-8(7)13/h1-3,5H,4H2,(H2,11,14)(H,15,16) |
| InChI Key | GVVKXFANMHTPIJ-UHFFFAOYSA-N |
| MDL Number | MFCD11125333 |
| Molecular Formula | C10H9N3O3 |
| Molecular Weight | 219.1968 |
| SMILES | NC(CN1C2=C(C=C(C(O)=O)C=C2)N=C1)=O |
| Synonyms | 1-(carbamoylmethyl)-1H-1,3-benzodiazole-5-carboxylic acid,
EN300-43141,
AC1Q4ZOK,
CTK7D3283,
ZINC21814508,
AKOS008114079,
MCULE-1379320808,
NE61918,
1039976-04-9,
|
| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.2g/mol |
| Monoisotopic Mass | 219.064g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 98.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number