ChemSpider 2D Image | 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}acetic acid | C20H37N3O6

2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}acetic acid

  • Molecular FormulaC20H37N3O6
  • Average mass415.524 Da
  • Monoisotopic mass415.268250 Da
  • ChemSpider ID85296391

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4,7-Bis{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-1,4,7-triazonan-1-yl)acetic acid [ACD/IUPAC Name]
(4,7-Bis{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-1,4,7-triazonan-1-yl)essigsäure [German] [ACD/IUPAC Name]
1161415-28-6 [RN]
1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1,4-bis(1,1-dimethylethyl) ester [ACD/Index Name]
2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}acetic acid
Acide (4,7-bis{2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthyl}-1,4,7-triazonan-1-yl)acétique [French] [ACD/IUPAC Name]
1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1,4-bis(1,1-dimethyleth...
2-(4,7-Bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)acetic acid
NOTA-bis(tBu)ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 519.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.7±6.0 kJ/mol
Flash Point: 268.2±30.1 °C
Index of Refraction: 1.484
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 379.3±3.0 cm3

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