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X-Gal
CAS: 7240-90-6 | C14H15BrClNO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7240-90-6
Molecular Formula:
C14H15BrClNO6
Molecular Mass:
408.63 g/mol
Names and Synonyms:
X-Gal
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
X-gal
5-Bromo-4-chloro-3-C-indolyl-β-D-galactopyranose
5-Bromo-4-chloro-3-indoyl-β-galactopyranoside
Identifiers:
SMILES:
OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.63 g/mol | CAS Common Chemistry |
| 408.63200000000006 g/mol | RDKit | |
| 406.9771269799999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/X-gal | CAS Common Chemistry |
| Canonical SMILES | ClC1=C(Br)C=CC=2NC=C(OC3OC(CO)C(O)C(O)C3O)C12 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OPIFSICVWOWJMJ-AEOCFKNESA-N | CAS Common Chemistry |
| Name | X-gal | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.17 Ų | RDKit |
| LogP | 0.7624999999999997 | RDKit |
| Molar Refractivity | 85.40390000000001 | RDKit |
