DO3A tert-Butyl ester

Catalog Number	ACM122555913-1
CAS	122555-91-3
Structure
Synonyms	Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate
IUPAC Name	tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Molecular Weight	514.70
Molecular Formula	C26H50N4O6
Canonical SMILES	CC(C)(C)OC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChI	NMHVTLJFPDOJOD-UHFFFAOYSA-N
InChI Key	InChI=1S/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
Boiling Point	561.6±50.0 °C(Predicted)
Melting Point	181-183 °C
Purity	98%+
Exact Mass	514.37303533
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	1
Monoisotopic Mass	514.37303533
Rotatable Bond Count	12
Topological Polar Surface Area	101 Ų