ChemSpider 2D Image | Methyl (3S)-1-(2,2-dimethoxyethyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate | C17H22N2O4

Methyl (3S)-1-(2,2-dimethoxyethyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate

  • Molecular FormulaC17H22N2O4
  • Average mass318.368 Da
  • Monoisotopic mass318.157959 Da
  • ChemSpider ID26948150

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(3S)-1-(2,2-Diméthoxyéthyl)-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(2,2-dimethoxyethyl)-2,3,4,9-tetrahydro-, methyl ester, (3S)- [ACD/Index Name]
Methyl (3S)-1-(2,2-dimethoxyethyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Methyl-(3S)-1-(2,2-dimethoxyethyl)-2,3,4,9-tetrahydro-1H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
(3S)-1-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.5±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.64
Polar Surface Area: 73 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 266.0±3.0 cm3

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