ChemSpider 2D Image | (2S,3R)-3-Methyl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)pentanoic acid | C13H15N3O3

(2S,3R)-3-Methyl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)pentanoic acid

  • Molecular FormulaC13H15N3O3
  • Average mass261.276 Da
  • Monoisotopic mass261.111328 Da
  • ChemSpider ID21482152

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-3-Methyl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)pentanoic acid [ACD/IUPAC Name]
(2S,3R)-3-Methyl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)pentansäure [German] [ACD/IUPAC Name]
1,2,3-Benzotriazine-3(4H)-acetic acid, α-[(1R)-1-methylpropyl]-4-oxo-, (αS)- [ACD/Index Name]
Acide (2S,3R)-3-méthyl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)pentanoïque [French] [ACD/IUPAC Name]
(2S)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)pentanoic acid
(2S,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
(2S,3R)-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)pentanoic acid
1,2,3-benzotriazine-3(4H)-acetic acid, α-(1-methylpropyl)-4-oxo-, (αS)
1,2,3-benzotriazine-3(4H)-acetic acid, α-(1-methylpropyl)-4-oxo-, (αS)-
1217707-22-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 436.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 217.5±29.3 °C
Index of Refraction: 1.632
Molar Refractivity: 69.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.39
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 195.2±7.0 cm3

Click to predict properties on the Chemicalize site


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