p-SCN-Bn-oxo-DO3A - CAS 1370442-99-1
Catalog: |
BB056786 |
Product Name: |
p-SCN-Bn-oxo-DO3A |
CAS: |
1370442-99-1 |
Synonyms: |
(5S)-5-[(4-Isothiocyanatophenyl)methyl]-1-oxa-4,7,10-triazacyclododecane-4,7,10-triacetic acid |
IUPAC Name: | 2-[(9S)-7,10-bis(carboxymethyl)-9-[(4-isothiocyanatophenyl)methyl]-1-oxa-4,7,10-triazacyclododec-4-yl]acetic acid |
Description: | p-SCN-Bn-oxo-DO3A, is a bifunctional chelating agent. |
Molecular Weight: | 494.56 |
Molecular Formula: | C22H30N4O7S |
Canonical SMILES: | C1CN(CC(N(CCOCCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O |
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 |
Complexity: | 726 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 494.18352048 |
Formal Charge: | 0 |
Heavy Atom Count: | 34 |
Hydrogen Bond Acceptor Count: | 12 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 494.18352048 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 175Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -4.7 |
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