| CAS Number | 229312-33-8 |
| Catalog Number | AG00C3BL(AGN-PC-0MW60Q) |
| Chemical Name | 13-oxo-1,4,7,10-Tetraazabicyclo[8.2.1]tridecane-4,7-diacetic Acid |
| IUPAC Name | 2-[7-(carboxymethyl)-13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl]acetic acid |
| InChI | InChI=1S/C13H22N4O5/c18-11(19)9-14-1-2-15(10-12(20)21)4-6-17-8-7-16(5-3-14)13(17)22/h1-10H2,(H,18,19)(H,20,21) |
| InChI Key | JYSLQCINSTWPIO-UHFFFAOYSA-N |
| MDL Number | MFCD28899023 |
| Molecular Formula | C13H22N4O5 |
| Molecular Weight | 314.3376 |
| SMILES | OC(=O)CN1CCN(CC(=O)O)CCN2CCN(CC1)C2=O |
| Synonyms | SCHEMBL5554701,
229312-33-8,
13-oxo-1,4,7,10-Tetraazabicyclo[8.2.1]tridecane-4,7-diacetic Acid,
JYSLQCINSTWPIO-UHFFFAOYSA-N,
CID9948746,
2-[4-(carboxymethyl)-13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridec-7-yl]acetic Acid,
|
| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 314.159g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.342g/mol |
| Monoisotopic Mass | 314.159g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number