beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)
Grundinformationen
- CAS
114162-64-0- Standard-SMILES
NC1CCCCC1.O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
JXCKZXHCJOVIAV-CYRSAHDMSA-N- Summenformel
- C20H26BrClN2O7
- Durchschnittliche Molmasse
- 521,8 g/mol
- Monoisotopische Masse
- 520,06119
Namen und Bezeichner
- Bevorzugter Name
- beta-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1)
- IUPAC
- (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanamine
- Englischer Name
- 5-Bromo-4-chloro-3-indolyl β-D-
- Summenformel
- C20H26BrClN2O7
- Molmasse
- 521.79
Namen und Synonyme
114162-64-05-Bromo-4-chloro-3-indolyl beta-D-glucuronide cyclohexylammonium saltRefChem:119305.beta.-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1)601-302-0X-Gluc (cyclohexanamine)Cyclohexanamine (2S,3S,4S,5R,6S)-6-((5-bromo-4-chloro-1H-indol-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylateX-Gluc cyclohexanamineMFCD00058543X-GlcA CHA Salt5-BROMO-4-CHLORO-3-INDOLYL B-D-X-Gluc
Weitere Namen anzeigen
5-Bromo-4-chloro-3-indolyl b-D-glucuronide cyclohexylammonium salt monohydrateX-Gluc GUSX-gluc/X-GlcAX-GlcA/X-glucX-Glu, CHA SaltX-GLUC,used for GUSX-Gluc (R0851/R0852)hcyclohexanamine(1:1)X-Beta-d-glcua dcha h2o
Cyclohexanamine(2S,3S,4S,5R,6S)-5-Bromo-4-chloro-3-indolyl-beta-D-glucuronide cyclohexylammonium salt(5-Bromo-4-chloro-3-indolyl)-|A-D-glucuronide Cyclohexylammonium Salt5-Bromo-4-chloro-3-indolyl |?-D-glucuronide cyclohexylammonium salt5-Bromo-4-chloro-3-indolyl b-D-glucuronide, Cyclohexylammonium Salt(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanaminess-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1); X-Gluc; 5-Bromo-4-chloro-3-indolyl ss-D-glucuronide Cyclohexylammonium Saltorb1944578
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 158 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 532
Physikochemische Eigenschaften
- Schmelzpunkt
- 228 · 228-230°C
- Dichte
- 1.4241 · 1.4241 (rough estimate)
- Brechungsindex
- 1.611 · 1.6110 (estimate)
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- DMF: soluble
- Aggregatzustand
- tablet
- Farbe
- White to off-white or colorless
- Stabilität
- Hygroscopic
- InChIKey
- PSBARFROSMJLJR-OXLZRBRISA-N
- SMILES
- NC1CCCCC1.O([C@H]1[C@@H]([C@@H](O)[C@H](O)[C@@H](C(=O)O)O1)O)C1=CNC2C=CC(Br)=C(Cl)C1=2 |&1:8,9,10,12,14,r|
- EPA chemische Informationen
- 5 · .beta.-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1) (114162-64-0)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
.beta.-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Sicherheitsdaten
- F
- 8-10-21
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information.beta.-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1): ACTIVE
Anwendungen
Verwenden5-Bromo-4-chloro-3-indolyl β-D-glucuronide cyclohexylammonium salt has been used as a histochemical reagent in X-GLUC staining.
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