ChemSpider 2D Image | (2-Fluoro-4-{[(1S,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.2.0]hept-3-yl]carbonyl}phenyl)boronic acid | C14H17BFNO4

(2-Fluoro-4-{[(1S,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.2.0]hept-3-yl]carbonyl}phenyl)boronic acid

  • Molecular FormulaC14H17BFNO4
  • Average mass293.099 Da
  • Monoisotopic mass293.123474 Da
  • ChemSpider ID72979527

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2-Fluor-4-{[(1S,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.2.0]hept-3-yl]carbonyl}phenyl)borsäure [German] [ACD/IUPAC Name]
(2-Fluoro-4-{[(1S,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.2.0]hept-3-yl]carbonyl}phenyl)boronic acid [ACD/IUPAC Name]
Acide (2-fluoro-4-{[(1S,5S,6S)-6-(hydroxyméthyl)-3-azabicyclo[3.2.0]hept-3-yl]carbonyl}phényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[2-fluoro-4-[[(1S,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.2.0]hept-3-yl]carbonyl]phenyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.8±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.43
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.62
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 41.47
Polar Surface Area: 81 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 207.7±5.0 cm3

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