chempirical

X-Gal

C14H15BrClNO6CAS 7240-90-6408.63 g/mol

Open in Covalent MOL file
OHOONHBrClOHHOHO
AcetalAlcoholAryl halideEther

Properties

Molecular formula
C14H15BrClNO6
Molar mass
408.63 g/mol
Exact mass
406.9771 Da
logP
0.76Crippen estimate
Polar surface area
115.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
3
Stereocentres
R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
7240-90-6
SMILES
OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O
InChIKey
OPIFSICVWOWJMJ-AEOCFKNESA-N
InChI
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • β-D-Galactopyranoside, 5-bromo-4-chloro-1H-indol-3-yl
  • Galactopyranoside, 5-bromo-4-chloroindol-3-yl, β-D-
  • Indole, 5-bromo-4-chloro-3-(β-D-galactopyranosyloxy)-
  • 5-Bromo-4-chloro-1H-indol-3-yl β-D-galactopyranoside
  • 5-Bromo-4-chloroindol-3-yl β-D-galactopyranoside
  • 5-Bromo-4-chloroindol-3-yl β-D-galactoside
  • 5-Bromo-4-chloro-3-C-indolyl-β-D-galactopyranose
  • 5-Bromo-4-chloro-3-indoyl-β-galactopyranoside

Work with X-Gal

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

Similar compounds

5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide129572-48-171 % similar Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)129541-41-961 % similar 6-Chloro-1H-indol-3-yl β-D-galactopyranoside138182-21-559 % similar X-Gluc114162-64-058 % similar 1H-Indol-3-yl beta-D-galactopyranoside126787-65-358 % similar Indican487-60-558 % similar Salicin138-52-346 % similar Phenyl β-D-glucopyranoside1464-44-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

X-Alpha-Gal107021-38-5 5-Bromo-4-chloro-1H-indol-3-yl alpha-D-glucopyranoside108789-36-2 5-Bromo-4-chloro-3-indolyl β-D-glucopyranoside15548-60-4

Elsewhere

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