cyclohexanaminium 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase ID: 105751
• Molecular Formular: C20H26BrClN2O7
• Molecular Mass: 521.78664
• Monoisotopic Mass: 520.06119086
• SMILES: [NH3+]C1CCCCC1.OC1C(O)C(OC(C1O)C(=O)[O-])Oc1c[nH]c2ccc(Br)c(Cl)c12
• Canonical SMILES: [O-]C(=O)C1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)O.[NH3+]C1CCCCC1
• InChI: InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2
• InChIKey: JXCKZXHCJOVIAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanaminium 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC Traditional name: @cyclohexylammonium ion 6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• Synonyms: 5-BROMO-4-CHLORO-3-INDOLYL-β-D-GLUCURONIDE; X-GlcA; X-Glucuro; 5-BROMO-4-CHLORO-3-INDOLYL-β-D-GLUCURONIDE CYCLOHEXYLAMMONIUM SALT

Database IDs

• CAS Number: 18656-96-7
• PubChem SID: 162093825
• PubChem CID: 16760327

CALCULATED PROPERTIES

• Acid pKa: 2.9452777
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.3187351
• LogD (pH = 7.4): -2.2872984
• Log P: 1.1934463
• Molar Refractivity: 94.4019 cm^3
• Polarizability: 34.548016 Å^3
• Polar Surface Area: 135.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 241-243°C

Safety Information

• Storage Condition: -20°C; -20°C, Desiccate, Protect from light

Product Information

• Purity: ≥95%; ≥98%

DETAILS

MP Biomedicals - 02193924

Cyclohexylammonium Salt
Purity: >95%
A β-glucuronidase substrate which forms an intense blue precipitate upon enzymatic action. Used for the detection of the GUS gene in bacterial colonies and in histochemical applications.
Protect from light and humidity.

MP Biomedicals - 02194812

Molecular Biology Reagent
Cyclohexylammonium Salt
Purity: >98%
A β-glucuronidase substrate which forms an intense blue precipitate upon enzymatic action. Used for the detection of the GUS gene in bacterial colonies and in histochemical applications.
Protect from light and humidity.