ChemSpider 2D Image | 1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid | C9H10N4O4

1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid

  • Molecular FormulaC9H10N4O4
  • Average mass238.200 Da
  • Monoisotopic mass238.070206 Da
  • ChemSpider ID27066025

More details:

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

1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-carbonsäure [German] [ACD/IUPAC Name]
1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-8-carboxylic acid [ACD/IUPAC Name]
1H-Purine-8-carboxylic acid, 2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo- [ACD/Index Name]
648425-51-8 [RN]
Acide 1,3,7-triméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purine-8-carboxylique [French] [ACD/IUPAC Name]
CAFFEINE CARBOXYLIC ACID

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

Density: 1.7±0.1 g/cm3
Boiling Point: 518.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 267.2±32.9 °C
Index of Refraction: 1.716
Molar Refractivity: 56.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 68.4±7.0 dyne/cm
Molar Volume: 144.1±7.0 cm3

Click to predict properties on the Chemicalize site


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