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Gadoteric acid

  • Name Gadoteric acid
  • EINECS1533716-785-6
  • CAS No. 72573-82-1
  • DensityN/A
  • PSA160.93000
  • LogP-6.70610
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC16H25GdN4O8
  • Boiling Point701.6 ºC at 760 mmHg
  • Molecular Weight558.646
  • Flash Point378.1 ºC
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 72573-82-1 (Gadoteric acid)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data6

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
ConditionsYield
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
ConditionsYield
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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