| CAS Number | 1370442-99-1 |
| Catalog Number | AG01FPBX(AGN-PC-3H5OM3) |
| Chemical Name | p-SCN-Bn-oxo-DO3A |
| IUPAC Name | 2-[(9S)-7,10-bis(carboxymethyl)-9-[(4-isothiocyanatophenyl)methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid |
| InChI | InChI=1S/C22H30N4O7S/c27-20(28)13-24-5-6-25(14-21(29)30)12-19(11-17-1-3-18(4-2-17)23-16-34)26(15-22(31)32)8-10-33-9-7-24/h1-4,19H,5-15H2,(H,27,28)(H,29,30)(H,31,32)/t19-/m0/s1 |
| InChI Key | VRELIIISCCUCHF-IBGZPJMESA-N |
| Molecular Formula | C22H30N4O7S |
| Molecular Weight | 494.5612 |
| SMILES | O=C(O)CN1CCOCCN(CC(O)=O)CCN(CC(O)=O)C[C@@H]1CC2=CC=C(N=C=S)C=C2 |
| UNII | GF985CJ2ES |
| Synonyms | UNII-GF985CJ2ES,
GF985CJ2ES,
p-SCN-Bn-oxo-do3a,
p-SCN-Bn-oxo-DOTA,
SCHEMBL14318020,
1-Oxa-4,7,10-triazacyclododecane-4,7,10-triacetic acid, 5-((4-isothiocyanatophenyl)methyl)-, (5S)-,
1370442-99-1,
5-((4-Isothiocyanatophenyl)methyl)-1-oxa-4,7,10-triazacyclododecane-4,7,10-triacetic acid, (5S)-,
|
| Complexity | 726 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 494.184g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 494.563g/mol |
| Monoisotopic Mass | 494.184g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 175A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number