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Cas Database

Name	Gadoteric acid	EINECS	1533716-785-6
CAS No.	72573-82-1	Density	N/A
PSA	160.93000	LogP	-6.70610
Solubility	N/A	Melting Point	N/A
Formula	C₁₆H₂₅GdN₄O₈	Boiling Point	701.6 ºC at 760 mmHg
Molecular Weight	558.646	Flash Point	378.1 ºC
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Gadolinate(1-),[1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-,hydrogen;Gadolinate(1-),[1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-kN1,kN4,kN7,kN10,kO1,kO4,kO7,kO10]-, hydrogen (9CI);1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraaceticacid, gadolinium complex;Gadolinium 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetic acid;	Article Data	6

Gadoteric acid Synthetic route

: gadolinium(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 72573-82-1
gadolinium(III) 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid

Conditions

Conditions	Yield
In water for 3h;	67.9%
In water addn. of gadolinium oxide to aq. soln. of tetraazacyclododecane deriv., mixt. heated at 90°C for 12 h; cooling to room temp., addn. of cation-exchange and anion-exchange resins, stirring for 60 min at room temp., filtration, filtrate freeze dried;	61%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: gadolinium(III) chloride hexahydrate

: 72573-82-1
gadolinium(III) 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid

Conditions

Conditions	Yield
With ammonium acetate In water at 37℃; for 2h; pH=8.5;

Gadoteric acid Specification

The Gadoteric acid, with its CAS registry number 72573-82-1, has the IUPAC name of gadolinium(3+); 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid. And this chemical has the molecular formula of C₁₆H₂₅GdN₄O₈ and the molecular weight of 558.65.

The characteristics of Gadoteric acid are as follows: (1)ACD/LogP: -1.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.52; (4)ACD/LogD (pH 7.4): -6.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 118.16 ; (13)Flash Point: 378.1 °C; (14)Enthalpy of Vaporization: 111.87 kJ/mol; (15)Boiling Point: 701.6 °C at 760 mmHg; (16)Vapour Pressure: 1.51E-21 mmHg at 25°C; (17)Exact Mass: 562.114815; (18)MonoIsotopic Mass: 562.114815; (19)Topological Polar Surface Area: 162; (20)Heavy Atom Count: 29; (21)Formal Charge: 3; (22)Complexity: 447; (23)Covalently-Bonded Unit Count: 2.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]
(2)InChI: InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3
(3)InChIKey: GFSTXYOTEVLASN-UHFFFAOYSA-N

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