ChemSpider 2D Image | betanidin | C18H16N2O8

betanidin

  • Molecular FormulaC18H16N2O8
  • Average mass388.328 Da
  • Monoisotopic mass388.090668 Da
  • ChemSpider ID21864734

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

betanidin [REDIRECT]
(2S)-4-{(E)-2-[(2S)-2-Carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridindicarbonsäure [German] [ACD/IUPAC Name]
(2S)-4-{(E)-2-[(2S)-2-Carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridinedicarboxylic acid [ACD/IUPAC Name]
2,6-Pyridinedicarboxylic acid, 4-[(E)-2-[(2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)- [ACD/Index Name]
2181-76-2 [RN]
Acide (2S)-4-{(E)-2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]vinyl}-2,3-dihydro-2,6-pyridinedicarboxylique [French] [ACD/IUPAC Name]
(1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate
(2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 822.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 451.3±37.1 °C
Index of Refraction: 1.727
Molar Refractivity: 91.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -5.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 77.7±7.0 dyne/cm
Molar Volume: 230.4±7.0 cm3

Click to predict properties on the Chemicalize site


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