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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
Names and Synonyms:
8-Hydroxyquinoline Citrate
8-Quinolinol, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
8-Quinolinol, citrate (1:1) (salt)
8-Quinolinol, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)
8-Quinolinol, citrate
Citroxin
8-Hydroxyquinoline citrate
8-HQC
Identifiers:
SMILES:
O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12
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)
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 | 337.28 g/mol | CAS Common Chemistry |
| 337.28400000000005 g/mol | RDKit | |
| 337.07976644000007 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 |
| LogP | 0.6918999999999997 | RDKit |
| Molar Refractivity | 80.49900000000002 | RDKit |
