Product Name

  • Name

    5-BROMO-4-CHLORO-3-INDOLYL B-D-

  • EINECS 601-302-0
  • CAS No. 114162-64-0
  • Density 1.4241 (rough estimate)
  • Solubility
  • Melting Point 228-230 °C
  • Formula C20H26BrClN2O7
  • Boiling Point 732.2 °C at 760 mmHg
  • Molecular Weight 521.79
  • Flash Point 396.6 °C
  • Transport Information
  • Appearance White solid
  • Safety 26-37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 114162-64-0 (5-BROMO-4-CHLORO-3-INDOLYL B-D-)
  • Hazard Symbols IrritantXi
  • Synonyms (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-oxane-2-carboxylate;5-Bromo-4-chloro-3-indolyl-β-D-glucuronide cyclohexyl ammonium salt;X-GLUC;beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1);
  • PSA 158.26000
  • LogP 2.83290

5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt Chemical Properties

Molecular Structure of beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1) (CAS NO.114162-64-0):

IUPAC Name: (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; cyclohexanamine 
Empirical Formula: C20H26BrClN2O7
Molecular Weight: 521.7866
ACD/LogP: 0.46
of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): -2.39
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
#H bond acceptors: 8
H bond donors: 5
Freely Rotating Bonds: 6
Polar Surface Area: 77.38Å2
Flash Point: 396.6 °C
Enthalpy of Vaporization: 112.16 kJ/mol
Boiling Point: 732.2 °C at 760 mmHg
Vapour Pressure: 1.66E-22 mmHg at 25°C
Classification Code: TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]

5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt Safety Profile

Safety Information of beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1) (CAS NO.114162-64-0):
Hazard Codes: XiIrritant
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S37/39: Wear suitable gloves and eye/face protection.
WGK Germany: 3

5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt Specification

  beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1) , with CAS number of 114162-64-0, can be called beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1) ; 5-Bromo-4-chloro-3-indolyl-β-D-glucuronide cyclohexyl ammonium salt ; X-GLUC ; (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-oxane-2-carboxylate .

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