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Molecule
8-Hydroxyquinoline Citrate
CAS: 134-30-5 · C15H15NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 134-30-5
- Molecular Formula
- C15H15NO8
- Molecular Mass
- 337.28 g/mol
Identifiers
CAS Registry Number
134-30-5
SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12
InChI Key
GTOQWWQKBBZILU-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO.C6H8O7/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,11H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- 8-Hydroxyquinoline Citrate Synonym
- 8-Quinolinol, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- 8-Quinolinol, citrate (1:1) (salt) Synonym
- 8-Quinolinol, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt) Synonym
- 8-Quinolinol, citrate Synonym
- Citroxin Synonym
- 8-Hydroxyquinoline citrate Synonym
- 8-HQC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.28 g/mol | CAS Common Chemistry |
| 337.28400000000005 g/mol | RDKit | |
| 337.284 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.OC=1C=CC=C2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO.C6H8O7/c11-8-5-1-3-7-4-2-6-10-9(7)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6,11H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GTOQWWQKBBZILU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Hydroxyquinoline citrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 165.25 Ų | RDKit |
| 164.72 Ų | chempirical lib | |
| LogP | 0.6918999999999997 | RDKit |
| 0.6919 | RDKit | |
| Molar Refractivity | 80.49900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 337.07976644000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 337.28 g/mol. Edit any field — others recompute live.
