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

• ChemBase ID: 105752
• Molecular Formular: C14H12BrClNNaO7
• Molecular Mass: 444.59435
• Monoisotopic Mass: 442.93833569
• SMILES: [Na+].OC1C(O)C(OC(C1O)C(=O)[O-])Oc1c[nH]c2c1c(Cl)c(Br)cc2
• Canonical SMILES: [O-]C(=O)C1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)O.[Na+]
• InChI: InChI=1S/C14H13BrClNO7.Na/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;/h1-3,9-12,14,17-20H,(H,21,22);/q;+1/p-1
• InChIKey: IBLSVGDGSKUDCT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129541-41-9
• PubChem SID: 162092636
• PubChem CID: 44134591

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: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02193925

Sodium 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.

MP Biomedicals - 02194813

Molecular Biology Reagent
Sodium 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.