AG0012TN

137076-54-1 | 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester

AG0012TN

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CAS Number	137076-54-1
Catalog Number	AG0012TN(AGN-PC-0PL7GJ)
Chemical Name	1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester
IUPAC Name	2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
InChI	InChI=1S/C28H52N4O8/c1-26(2,3)38-23(35)19-30-12-10-29(18-22(33)34)11-13-31(20-24(36)39-27(4,5)6)15-17-32(16-14-30)21-25(37)40-28(7,8)9/h10-21H2,1-9H3,(H,33,34)
InChI Key	RVUXZXMKYMSWOM-UHFFFAOYSA-N
MDL Number	MFCD02259697
Molecular Formula	C28H52N4O8
Molecular Weight	572.7345
SMILES	O=C(OC(C)(C)C)CN1CCN(CC(OC(C)(C)C)=O)CCN(CC(OC(C)(C)C)=O)CCN(CC(O)=O)CC1
Synonyms	137076-54-1, Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate, 2-(4,7,10-Tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetic acid, DOTA-tri-t-Bu-ester, DOTA(OtBu) hydrobromide salt, 2-(4,7,10-TRIS(2-TERT-BUTOXY-2-OXOETHYL)-1,4,7,10-TETRAAZACYCLODODECAN-1-YL)ACETIC ACID, TRI-TERT-BUTYL 1 4 7 10-TETRAAZACYCLODOD, 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid, (4,7,10-Tris-tert-butoxycarbonylmethyl-1,4,7,10tetraaza-cyclododec-1-yl)-acetic acid, 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic Acid Tri-tert-butyl Ester, 2-{4,7,10-tris[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetic acid, DOTA-Tris(Tbu ester), 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1,4,7-tris(1,1-dimethylethyl) ester, DOTA-tris (tBu) ester, DOTA(OtBu)3 hydrobromide salt, SCHEMBL1041478, TPC-M011, DTXSID90469329, dota-tris (t-bu ester)(b-260), BCP08918, EBD43276, MFCD02259697, ZINC71788591, AKOS015893988, ACN-028454, FC-2133, LS00126, AK316386, BP-23988, DS-11439, SC-86635, AB0077695, AX8266963, TR-004945, FT-0728089, A-8577, C-58524, A1-08302, I04-8426, J-006958, tri-tert-butyl 1,4,7,10-tetraazacyclododecane-tetraacetate, [4,7,10-Tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid, 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid 1,4,7-tri-tert-butyl ester, 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid, tris(1,1-dimethylethyl) ester, 1,4,7,10-tetraazacyclododecane-1,4,7-tris-tert-butyl acetate-10-acetic acid, 1-(ethyl acetic)-4,7,10-Tris(tert-butoxy carbonylmethyl)-1,4,7,10-Tetraazacyclododecane, 2-(4,7,10-tris(2-t-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetic acid, 2-(4,7,10-tris(2-tert-butoxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acet, 4,7,10-Tri-(tert-butyloxycarbonylmethyl)- 1,4,7,10-tetraazacyclododecan-1-yl-acetic acid, Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate, >=95.0% (CHN), RVUXZXMKYMSWOM-UHFFFAOYSA-N, CID11606627, T2642, Tri-tert-butyl 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate, 96% - 1G 1g, 2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonylmethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic Acid,

Complexity	799
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	572.379g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	572.744g/mol
Monoisotopic Mass	572.379g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	129A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number