Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)

C14H12BrClNNaO7CAS 129541-41-9444.59 g/mol

Open in Covalent MOL file
O−OOONHBrClOHHOHONa+
AcetalAlcoholAryl halideCarboxylic acidEther

Properties

Molecular formula
C14H12BrClNNaO7
Molar mass
444.59 g/mol
Exact mass
442.9383 Da
logP
0.47Crippen estimate
Polar surface area
132.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
3
Stereocentres
S, S, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
129541-41-9
SMILES
[O-]C(=O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

2 names
  • β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, sodium salt (1:1)
  • β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, monosodium salt

Work with Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

X-Gluc114162-64-0Salt

Similar compounds

X-Alpha-Gal107021-38-561 % similar 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-261 % similar 5-Bromo-4-chloro-3-indolyl beta-D-glucopyranoside15548-60-461 % similar X-Gal7240-90-661 % similar 5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-152 % similar 5-Bromo-4-chloro-1H-indol-3-yl 2-deoxy-2-((1-hydroxyethylidene)amino)hexopyranoside4264-82-852 % similar 5-Bromo-4-chloro-3-indolyl phosphate disodium salt102185-33-149 % similar 5-Bromo-4-chloro-3-indolyl acetate3252-36-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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