ChemSpider 2D Image | (S)-coclaurinium | C17H20NO3

(S)-coclaurinium

  • Molecular FormulaC17H20NO3
  • Average mass286.345 Da
  • Monoisotopic mass286.143768 Da
  • ChemSpider ID26330840

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-7-Hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisochinolinium [German] [ACD/IUPAC Name]
(1S)-7-Hydroxy-1-(4-hydroxybenzyl)-6-méthoxy-1,2,3,4-tétrahydroisoquinoléinium [French] [ACD/IUPAC Name]
(1S)-7-Hydroxy-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium [ACD/IUPAC Name]
(S)-coclaurinium
7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, conjugate acid, (1S)- [ACD/Index Name]
(S)-coclaurine
(S)-coclaurinium cation

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

CHEBI:57581 [DBID]
  • Miscellaneous

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

Density:
Boiling Point: 496.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 254.3±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.58
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

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