ChemSpider 2D Image | (S)-2-(4-nitrobenzyl)-DOTA | C23H33N5O10

(S)-2-(4-nitrobenzyl)-DOTA

  • Molecular FormulaC23H33N5O10
  • Average mass539.536 Da
  • Monoisotopic mass539.222717 Da
  • ChemSpider ID394461

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-(4-nitrobenzyl)-DOTA
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[(4-nitrophenyl)methyl]-, (2S)- [ACD/Index Name]
2,2',2'',2'''-[(2S)-2-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclododecan-1,4,7,10-tetrayl]tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-[(2S)-2-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid [ACD/IUPAC Name]
Acide 2,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-1,4,7,10-tétraazacyclododécane-1,4,7,10-tétrayl]tetraacétique [French] [ACD/IUPAC Name]
(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
(S)-2-(p-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid
116052-88-1 [RN]

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

CHEBI:42034 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 827.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 454.2±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -3.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 396.1±3.0 cm3

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