Back to Search
Sodium 5-Bromo-4-Chloro-1H-Indol-3-Yl Β-D-Glucopyranosiduronate (1:1)
CAS: 129541-41-9 | C14H13BrClNNaO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129541-41-9
Molecular Formula:
C14H13BrClNNaO7
Molecular Mass:
445.61 g/mol
Names and Synonyms:
Sodium 5-Bromo-4-Chloro-1H-Indol-3-Yl Β-D-Glucopyranosiduronate (1:1)
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
Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1)
Identifiers:
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:
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);/t9-,10-,11+,12-,14+;/m0./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 | 445.61 g/mol | CAS Common Chemistry |
| 445.60500000000013 g/mol | RDKit | |
| 443.946160816 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1OC(OC2=CNC=3C=CC(Br)=C(Cl)C23)C(O)C(O)C1O | CAS Common Chemistry |
| 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);/t9-,10-,11+,12-,14+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LGUWKXOPXWJLQX-CYRSAHDMSA-N | CAS Common Chemistry |
| Name | Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 132.24 Ų | RDKit |
| LogP | 0.47399999999999937 | RDKit |
| Molar Refractivity | 91.70790000000002 | RDKit |
