ChemSpider 2D Image | Benzylpenillic acid | C16H18N2O4S

Benzylpenillic acid

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID26331843

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(3S)-5-Benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazol-3,7-dicarbonsäure [German] [ACD/IUPAC Name]
(3S)-5-Benzyl-2,2-dimethyl-2,3,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylic acid [ACD/IUPAC Name]
Acide (3S)-5-benzyl-2,2-diméthyl-2,3,7,7a-tétrahydroimidazo[5,1-b][1,3]thiazole-3,7-dicarboxylique [French] [ACD/IUPAC Name]
Benzylpenillic acid
Imidazo[5,1-b]thiazole-3,7-dicarboxylic acid, 2,3,7,7a-tetrahydro-2,2-dimethyl-5-(phenylmethyl)-, (3S)- [ACD/Index Name]
13093-87-3 [RN]
penillic acid

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

94410 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 620.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.0±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 227.4±7.0 cm3

Click to predict properties on the Chemicalize site


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