ChemSpider 2D Image | 1-(4,5-Dimethoxy-2-nitrophenyl)ethyl (4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate | C21H19N3O7S2

1-(4,5-Dimethoxy-2-nitrophenyl)ethyl (4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

  • Molecular FormulaC21H19N3O7S2
  • Average mass489.522 Da
  • Monoisotopic mass489.066437 Da
  • ChemSpider ID29361653

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4R)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate de 1-(4,5-diméthoxy-2-nitrophényl)éthyle [French] [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitrophenyl)ethyl (4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
1-(4,5-Dimethoxy-2-nitrophenyl)ethyl-(4R)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
223920-67-0 [RN]
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, 1-(4,5-dimethoxy-2-nitrophenyl)ethyl ester, (4R)- [ACD/Index Name]
D-LUCIFERIN 1-(4,5-DIMETHOXY-2-NITROPHENYL)ETHYL ESTER
D-LUCIFERIN1-(4,5-DIMETHOXY-2-NITROPHENYL)ETHYLESTER
DMNPE-caged Luciferin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 708.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 382.1±35.7 °C
Index of Refraction: 1.711
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.26
ACD/KOC (pH 5.5): 1263.49
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 129.01
ACD/KOC (pH 7.4): 1077.64
Polar Surface Area: 190 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 311.5±7.0 cm3

Click to predict properties on the Chemicalize site


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