| CAS Number | 938058-97-0 |
| Catalog Number | AG00IHUX |
| Chemical Name | 1,3-bis(carboxymethyl)-1H-1,3-benzodiazol-3-ium |
| IUPAC Name | 2-[3-(carboxymethyl)benzimidazol-1-ium-1-yl]acetate |
| InChI | InChI=1S/C11H10N2O4/c14-10(15)5-12-7-13(6-11(16)17)9-4-2-1-3-8(9)12/h1-4,7H,5-6H2,(H-,14,15,16,17) |
| InChI Key | OZJQCPQLYNUHIB-UHFFFAOYSA-N |
| MDL Number | MFCD03964559 |
| Molecular Formula | C11H10N2O4 |
| Molecular Weight | 234.2081 |
| SMILES | OC(C[N+]1C2=C(C=CC=C2)N(CC([O-])=O)C=1)=O |
| Synonyms | [1-(carboxymethyl)-3H-benzimidazol-1-ium-3-yl]acetate,
938058-97-0,
1-(carboxylatomethyl)-3-(carboxymethyl)-1H-1,3-benzodiazol-3-ium,
AC1MNQU7,
AC1Q71VT,
CTK8F2330,
HMS1408G17,
MFCD03964559,
AKOS008028762,
AKOS030701072,
MCULE-7635631842,
NE47666,
EN300-04681,
2-[3-(carboxymethyl)benzimidazol-1-ium-1-yl]acetate,
CID3308312,
2-[3-(carboxymethyl)benzoimidazol-1-yl]acetate,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.211g/mol |
| Monoisotopic Mass | 234.064g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 86.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number