N-{2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide

• ChemBase ID: 105745
• Molecular Formular: C16H18BrClN2O6
• Molecular Mass: 449.68092
• Monoisotopic Mass: 448.00367599
• SMILES: CC(=O)NC1C(O)C(O)C(CO)OC1Oc1c[nH]c2c1c(Cl)c(Br)cc2
• Canonical SMILES: OCC1OC(Oc2c[nH]c3c2c(Cl)c(cc3)Br)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)
• InChIKey: SUWPNTKTZYIFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
• IUPAC Traditional name: N-{2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}acetamide
• Synonyms: 5-Bromo-4-chloro-3-indolyl-2-acetamido-2-deoxy-β-D-glucopyranoside; X-GlcNAc; 5-BROMO-4-CHLORO-3-INDOLYL-N-ACETYL-β-D-GLUCOSAMINIDE

Database IDs

• CAS Number: 4264-82-8
• PubChem SID: 162092663
• PubChem CID: 3673870

CALCULATED PROPERTIES

• Acid pKa: 11.129693
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.5851354
• LogD (pH = 7.4): 0.58506465
• Log P: 0.5851365
• Molar Refractivity: 94.7987 cm^3
• Polarizability: 38.90574 Å^3
• Polar Surface Area: 124.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02193913

Purity: 98%
N-Acetylglucosaminidase histochemical substrate that releases an insoluble blue chromophore after enzymatic action.
Protect from light and humidity.