ChemSpider 2D Image | penipanoid A | C16H13N3O3

penipanoid A

  • Molecular FormulaC16H13N3O3
  • Average mass295.293 Da
  • Monoisotopic mass295.095703 Da
  • ChemSpider ID26631118

More details:

Featured data source
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2-[5-(4-Hydroxybenzyl)-1H-1,2,4-triazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
2-[5-(4-Hydroxybenzyl)-1H-1,2,4-triazol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 2-[5-(4-hydroxybenzyl)-1H-1,2,4-triazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[5-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]- [ACD/Index Name]
penipanoid A
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzoic acids that is benzoic acid substituted by a 1<element>H</element>-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at p osition 5. It has been isolated from <ital>Penicillium paneum</ital>. ChEBI CHEBI:68109
      A member of the class of benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at position 5. It has b een isolated from Penicillium paneum. ChEBI CHEBI:68109

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 319.5±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.31
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 216.7±7.0 cm3

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