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Molecule
Sodium 5-Bromo-4-Chloro-1H-Indol-3-Yl Β-D-Glucopyranosiduronate (1:1)
CAS: 129541-41-9 · C14H13BrClNNaO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129541-41-9
- Molecular Formula
- C14H13BrClNNaO7
- Molecular Mass
- 445.61 g/mol
Identifiers
CAS Registry 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 Key
LGUWKXOPXWJLQX-CYRSAHDMSA-N
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
Names and Synonyms
- Sodium 5-Bromo-4-Chloro-1H-Indol-3-Yl Β-D-Glucopyranosiduronate (1:1) Synonym
- β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, sodium salt (1:1) Synonym
- β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, monosodium salt Synonym
- Sodium 5-bromo-4-chloro-1H-indol-3-yl β-D-glucopyranosiduronate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.61 g/mol | CAS Common Chemistry |
| 445.60500000000013 g/mol | RDKit | |
| 445.605 g/mol | RDKit | |
| 447.618 g/mol | chempirical lib | |
| 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 |
| 128.45 Ų | chempirical lib | |
| LogP | 0.47399999999999937 | RDKit |
| 0.474 | RDKit | |
| Molar Refractivity | 91.70790000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| Exact Mass | 443.946160816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 445.61 g/mol. Edit any field — others recompute live.
