ChemSpider 2D Image | (3S,4aR,8aR)-6-[(1H-Tetrazol-5-ylmethoxy)methyl]decahydro-3-isoquinolinecarboxylic acid | C13H21N5O3

(3S,4aR,8aR)-6-[(1H-Tetrazol-5-ylmethoxy)methyl]decahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC13H21N5O3
  • Average mass295.337 Da
  • Monoisotopic mass295.164429 Da
  • ChemSpider ID34948658

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3S,4aR,8aR)-6-[(1H-Tetrazol-5-ylmethoxy)methyl]decahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S,4aR,8aR)-6-[(1H-Tetrazol-5-ylmethoxy)methyl]decahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, decahydro-6-[(1H-tetrazol-5-ylmethoxy)methyl]-, (3S,4aR,8aR)- [ACD/Index Name]
Acide (3S,4aR,8aR)-6-[(1H-tétrazol-5-ylméthoxy)méthyl]décahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
LY 294486

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.9±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.3±32.3 °C
Index of Refraction: 1.552
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -3.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 229.3±3.0 cm3

Click to predict properties on the Chemicalize site


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