ChemSpider 2D Image | (S)-2-(4-(2-bromoacetamido)benzyl)-DOTA | C25H36BrN5O9

(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA

  • Molecular FormulaC25H36BrN5O9
  • Average mass630.485 Da
  • Monoisotopic mass629.169617 Da
  • ChemSpider ID26606370

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-(4-(2-bromoacetamido)benzyl)-DOTA
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[[4-[(2-bromoacetyl)amino]phenyl]methyl]-, (2S)- [ACD/Index Name]
2,2',2'',2'''-[(2S)-2-{4-[(Bromacetyl)amino]benzyl}-1,4,7,10-tetraazacyclododecan-1,4,7,10-tetrayl]tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-[(2S)-2-{4-[(Bromoacetyl)amino]benzyl}-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid [ACD/IUPAC Name]
Acide 2,2',2'',2'''-[(2S)-2-{4-[(2-bromoacétyl)amino]benzyl}-1,4,7,10-tétraazacyclododécane-1,4,7,10-tétrayl]tetraacétique [French] [ACD/IUPAC Name]
(S)-2-(4-(2-bromo-acetamido)benzyl)-DOTA
(S)BAD

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

CHEBI:63643 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 893.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.0±3.0 kJ/mol
Flash Point: 493.9±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 145.9±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -4.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 430.5±3.0 cm3

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