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Molecule
2-Amino-4-Hydroxyquinoline
CAS: 42712-64-1 · C9H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42712-64-1
- Molecular Formula
- C9H8N2O
- Molecular Mass
- 160.18 g/mol
Identifiers
CAS Registry Number
42712-64-1
SMILES
N=c1cc(O)c2ccccc2[nH]1
InChI Key
LWGUCIXHBVVATR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12)
Names and Synonyms
- 2-Amino-4-Hydroxyquinoline Synonym
- 4-Quinolinol, 2-amino- Synonym
- 2-Amino-4-quinolinol Synonym
- 2-Amino-4-hydroxyquinoline Synonym
- 2-Aminoquinolin-4(1H)-one Synonym
- 2-Amino-1H-quinolin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.18 g/mol | CAS Common Chemistry |
| 160.176 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(N=C2C=CC=CC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LWGUCIXHBVVATR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 303-304 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-4-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.87 Ų | RDKit |
| LogP | 1.3529699999999998 | RDKit |
| 1.353 | RDKit | |
| Molar Refractivity | 45.81820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 160.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 160.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O.
