| CAS Number | 181065-46-3 |
| Catalog Number | AG0022NH |
| Chemical Name | para-Aminobenzyl-DOTA |
| IUPAC Name | 2-[6-[(4-aminophenyl)methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
| InChI | InChI=1S/C23H35N5O8/c24-18-3-1-17(2-4-18)11-19-12-27(15-22(33)34)8-7-25(13-20(29)30)5-6-26(14-21(31)32)9-10-28(19)16-23(35)36/h1-4,19H,5-16,24H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36) |
| InChI Key | VEYDUAGNNSZVTN-UHFFFAOYSA-N |
| Molecular Formula | C23H35N5O8 |
| Molecular Weight | 509.5527 |
| SMILES | Nc1ccc(C[C@H]2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1 |
| Synonyms | 2-(4-AMINOBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-1,4,7,10-TETRAACETIC ACID,
181065-46-3,
SCHEMBL1996255,
CTK4D7794,
DTXSID00451972,
2-(4-Aminobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrakisacetic acid,
VEYDUAGNNSZVTN-UHFFFAOYSA-N,
CID11016672,
CID 11016672,
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| Complexity | 746 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 509.249g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 509.56g/mol |
| Monoisotopic Mass | 509.249g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 188A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -9.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number