ChemSpider 2D Image | (2S)-2-[3-(Butyrylamino)-2,4,6-triiodobenzyl]butanoic acid | C15H18I3NO3

(2S)-2-[3-(Butyrylamino)-2,4,6-triiodobenzyl]butanoic acid

  • Molecular FormulaC15H18I3NO3
  • Average mass641.022 Da
  • Monoisotopic mass640.842041 Da
  • ChemSpider ID26395360
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[3-(Butyrylamino)-2,4,6-triiodbenzyl]butansäure [German] [ACD/IUPAC Name]
(2S)-2-[3-(Butyrylamino)-2,4,6-triiodobenzyl]butanoic acid [ACD/IUPAC Name]
Acide (2S)-2-[3-(butyrylamino)-2,4,6-triiodobenzyl]butanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-ethyl-2,4,6-triiodo-3-[(1-oxobutyl)amino]-, (αS)- [ACD/Index Name]
248-389-8 [EINECS]
27293-82-9 [RN]
TYROPANIC ACID
UNII-4F05V145YR

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 608.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 321.9±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 105.05
ACD/KOC (pH 5.5): 501.30
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 7.89
Polar Surface Area: 66 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 299.1±3.0 cm3

Click to predict properties on the Chemicalize site






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