ChemSpider 2D Image | 5,7-Dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl beta-D-glucopyranosiduronate | C22H24N3O7S

5,7-Dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl β-D-glucopyranosiduronate

  • Molecular FormulaC22H24N3O7S
  • Average mass474.507 Da
  • Monoisotopic mass474.134033 Da
  • ChemSpider ID128919958

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5,7-Dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl β-D-glucopyranosiduronate [ACD/IUPAC Name]
5,7-Dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, 5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-6-benzothiazolyl, ion(1-) [ACD/Index Name]
5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl β-D-glucopyranosiduronate
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronate
E3040 glucuronate
  • Miscellaneous

    • Chemical Class:

      A beta-D-glucosiduronate that is the conjugate base of E3040 glucuronide, obtained by the deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:144584

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

Density:
Boiling Point: 746.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.4±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -1.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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