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Molecule
5-Amino-8-Hydroxyquinoline Dihydrochloride
CAS: 21302-43-2 · C9H10Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21302-43-2
- Molecular Formula
- C9H10Cl2N2O
- Molecular Mass
- 233.10 g/mol
Identifiers
CAS Registry Number
21302-43-2
SMILES
Cl.Cl.Nc1ccc(O)c2ncccc12
InChI Key
VTQDJAUGGZFPOI-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O.2ClH/c10-7-3-4-8(12)9-6(7)2-1-5-11-9;;/h1-5,12H,10H2;2*1H
Names and Synonyms
- 5-Amino-8-Hydroxyquinoline Dihydrochloride Synonym
- 8-Quinolinol, 5-amino-, hydrochloride (1:2) Synonym
- 8-Quinolinol, 5-amino-, dihydrochloride Synonym
- 5-Amino-8-hydroxyquinoline dihydrochloride Synonym
- 5-Amino-8-quinolinol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.10 g/mol | CAS Common Chemistry |
| 233.098 g/mol | RDKit | |
| 233.092 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC=1C=CC(N)=C2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O.2ClH/c10-7-3-4-8(12)9-6(7)2-1-5-11-9;;/h1-5,12H,10H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=VTQDJAUGGZFPOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >280 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-8-hydroxyquinoline dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.14 Ų | RDKit |
| 58.61 Ų | chempirical lib | |
| LogP | 2.3662 | RDKit |
| 2.16 | chempirical lib | |
| Molar Refractivity | 62.316200000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.0170183 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 233.10 g/mol. Edit any field — others recompute live.
