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| Name |
5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt |
EINECS | 601-302-0 |
| CAS No. | 114162-64-0 | Density | 1.4241 (rough estimate) |
| PSA | 158.26000 | LogP | 2.83290 |
| Solubility | N/A | 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 | N/A | Appearance | White solid |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| 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); |
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):
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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: Xi
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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