AG002P78

247193-74-4 | 1,4,7,10-Tetraazacyclododecane-1,4,7-tricarboxylic acid, 10-(carboxymethyl)-, 1,4,7-tris(1,1-dimethylethyl) ester

AG002P78

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CAS Number	247193-74-4
Catalog Number	AG002P78(AGN-PC-0R0HWZ)
Chemical Name	1,4,7,10-Tetraazacyclododecane-1,4,7-tricarboxylic acid, 10-(carboxymethyl)-, 1,4,7-tris(1,1-dimethylethyl) ester
IUPAC Name	2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
InChI	InChI=1S/C25H46N4O8/c1-23(2,3)35-20(32)27-12-10-26(18-19(30)31)11-13-28(21(33)36-24(4,5)6)15-17-29(16-14-27)22(34)37-25(7,8)9/h10-18H2,1-9H3,(H,30,31)
InChI Key	NDHHFZCDHYVCTI-UHFFFAOYSA-N
MDL Number	MFCD11226800
Molecular Formula	C25H46N4O8
Molecular Weight	530.6547
SMILES	C(=O)(OC(C)(C)C)N1CCN(CCN(CCN(CC1)CC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Synonyms	1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane, 247193-74-4, (4,7,10-Tri-Boc-1,4,7,10-tetraazacyclodecan-1-yl)acetic acid, ACMC-20ap3j, SCHEMBL5604673, CTK8C6213, DTXSID70669921, C25H46N4O8, 4629AH, MFCD11226800, ZINC39959762, AKOS025404025, RT-005858, K-6578, J-015642, [4,7,10-tris(t-butoxy-carbonyl)-1,4,7,10-tetraaza-cyclododecan-1-yl]acetic acid, [4,7,10-Tris(tert-butoxycarbonyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid, 1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane, 98% (TLC), 4,7,10-Tris(tert-butoxycarbonyl)-1,4,7,10-tetraazacyclododecane-1-acetic acid, 1,4,7,10-Tetraazacyclododecane-1,4,7-tricarboxylic acid, 10-(carboxymethyl)-, 1,4,7-tris(1,1-dimethylethyl) ester, 2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid, 2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-te, 1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane, 97.5% - 1G 1g,

Complexity	754
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	530.332g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	530.663g/mol
Monoisotopic Mass	530.332g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	129A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0

GHS Hazard and Precautionary Statements

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

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