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Molecule
4-Pyridinol, 2-Amino-, Hydrochloride (1:1)
CAS: 1187932-09-7 · C5H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1187932-09-7
- Molecular Formula
- C5H7ClN2O
- Molecular Mass
- 146.58 g/mol
Identifiers
CAS Registry Number
1187932-09-7
SMILES
Cl.N=c1cc(O)cc[nH]1
InChI Key
DEVWTUWLHTYPTL-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O.ClH/c6-5-3-4(8)1-2-7-5;/h1-3H,(H3,6,7,8);1H
Names and Synonyms
- 4-Pyridinol, 2-Amino-, Hydrochloride (1:1) Synonym
- 4-Pyridinol, 2-amino-, hydrochloride (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.58 g/mol | CAS Common Chemistry |
| 146.577 g/mol | RDKit | |
| 146.574 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC=1C=CN=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O.ClH/c6-5-3-4(8)1-2-7-5;/h1-3H,(H3,6,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DEVWTUWLHTYPTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyridinol, 2-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.87 Ų | RDKit |
| LogP | 0.62157 | RDKit |
| 0.6216 | RDKit | |
| Molar Refractivity | 35.5602 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| 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.
External Resources
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MW = 146.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClN2O.
