ChemSpider 2D Image | (4-{[(E)-(1,3-Benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate | C16H15N4O6PS

(4-{[(E)-(1,3-Benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate

  • Molecular FormulaC16H15N4O6PS
  • Average mass422.352 Da
  • Monoisotopic mass422.044983 Da
  • ChemSpider ID35034784

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-{[(E)-(1,3-Benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate [ACD/IUPAC Name]
(4-{[(E)-(1,3-Benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methyl-3-pyridinyl)methyldihydrogenphosphat [German] [ACD/IUPAC Name]
(4-{[(E)-(1,3-Benzothiazol-2-Ylcarbonyl)diazenyl]methyl}-5-Hydroxy-6-Methylpyridin-3-Yl)methyl Dihydrogen Phosphate
Dihydrogénophosphate de (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazényl]méthyl}-5-hydroxy-6-méthyl-3-pyridinyl)méthyle [French] [ACD/IUPAC Name]
Methanone, 2-benzothiazolyl[(E)-2-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]diazenyl]- [ACD/Index Name]
2B6

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

Density: 1.7±0.1 g/cm3
Boiling Point: 748.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.2±35.7 °C
Index of Refraction: 1.740
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 79.9±7.0 dyne/cm
Molar Volume: 250.3±7.0 cm3

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