ChemSpider 2D Image | Pyridoxatin | C15H21NO3


  • Molecular FormulaC15H21NO3
  • Average mass263.332 Da
  • Monoisotopic mass263.152130 Da
  • ChemSpider ID34448938
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2(1H)-Pyridinone, 3-[(1S,2R,4S,6R)-2-ethenyl-4,6-dimethylcyclohexyl]-1,4-dihydroxy- [ACD/Index Name]
3-[(1S,2R,4S,6R)-2,4-Dimethyl-6-vinylcyclohexyl]-1,4-dihydroxy-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-[(1S,2R,4S,6R)-2,4-Dimethyl-6-vinylcyclohexyl]-1,4-dihydroxy-2(1H)-pyridinone [ACD/IUPAC Name]
3-[(1S,2R,4S,6R)-2,4-Diméthyl-6-vinylcyclohexyl]-1,4-dihydroxy-2(1H)-pyridinone [French] [ACD/IUPAC Name]
135529-30-5 [RN]
149196-98-5 [RN]
Acremonium BX 86 factor
  • Miscellaneous
    • Chemical Class:

      A member of the class of dihydroxypyridines that is 1,4-dihydroxypyridin-2-one carrying an additional 6-ethenyl-2,4-dimethylcyclohexyl substituent at position 3. Pyridoxatin is a MMP-2 (Gelatinase A) inhibitor with antibiotic and anticancer properties. Also indicated to be a lipid peroxidation and DNA synthesis inhibitor as well as a free radical scavenger. ChEBI CHEBI:84035,

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 380.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.7±6.0 kJ/mol
Flash Point: 184.0±30.7 °C
Index of Refraction: 1.628
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 35.72
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 211.5±3.0 cm3

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