ChemSpider 2D Image | (3R,4S)-1-(2-Bromo-3,4-dimethoxybenzyl)-3,4-pyrrolidinediol | C13H18BrNO4

(3R,4S)-1-(2-Bromo-3,4-dimethoxybenzyl)-3,4-pyrrolidinediol

  • Molecular FormulaC13H18BrNO4
  • Average mass332.190 Da
  • Monoisotopic mass331.041901 Da
  • ChemSpider ID30276609

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-1-(2-Brom-3,4-dimethoxybenzyl)-3,4-pyrrolidindiol [German] [ACD/IUPAC Name]
(3R,4S)-1-(2-Bromo-3,4-dimethoxybenzyl)-3,4-pyrrolidinediol [ACD/IUPAC Name]
(3R,4S)-1-(2-Bromo-3,4-diméthoxybenzyl)-3,4-pyrrolidinediol [French] [ACD/IUPAC Name]
3,4-Pyrrolidinediol, 1-[(2-bromo-3,4-dimethoxyphenyl)methyl]-, (3R,4S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4520474/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 452.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 43.06
Polar Surface Area: 62 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 216.2±3.0 cm3

Click to predict properties on the Chemicalize site


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