ChemSpider 2D Image | (S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA | C27H41N5O10S

(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA

  • Molecular FormulaC27H41N5O10S
  • Average mass627.707 Da
  • Monoisotopic mass627.257385 Da
  • ChemSpider ID394460

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[[4-[[2-[(2-hydroxyethyl)thio]acetyl]amino]phenyl]methyl]-, (2S)- [ACD/Index Name]
2,2',2'',2'''-{(2S)-2-[4-({[(2-Hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecan-1,4,7,10-tetrayl}tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-{(2S)-2-[4-({[(2-Hydroxyethyl)sulfanyl]acetyl}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-[(2-hydroxyéthyl)sulfanyl]acétyl}amino)benzyl]-1,4,7,10-tétraazacyclododécane-1,4,7,10-tétrayl}tetraacétique [French] [ACD/IUPAC Name]
(S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
DOE

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

CHEBI:42122 [DBID]
9604585 [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: 947.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.5±3.0 kJ/mol
Flash Point: 526.8±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 157.0±0.3 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -5.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 237 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 461.8±3.0 cm3

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