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Molecule
5-Hydroxynicotinic Acid
CAS: 27828-71-3 · C6H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27828-71-3
- Molecular Formula
- C6H5NO3
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
27828-71-3
SMILES
O=C(O)c1cncc(O)c1
InChI Key
ATTDCVLRGFEHEO-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)
Names and Synonyms
- 5-Hydroxynicotinic Acid Systematic Name
- 3-Pyridinecarboxylic acid, 5-hydroxy- Synonym
- Nicotinic acid, 5-hydroxy- Synonym
- 5-Hydroxy-3-pyridinecarboxylic acid Synonym
- 5-Hydroxynicotinic acid Synonym
- 5-Hydroxypyridine-3-carboxylic acid Synonym
- NSC 606891 Synonym
- 3-Hydroxypyridin-5-ylcarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ATTDCVLRGFEHEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299 °C (decomp) | CAS Common Chemistry |
| Name | 5-Hydroxynicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.42 Ų | RDKit |
| 69.89 Ų | chempirical lib | |
| LogP | 0.4853999999999999 | RDKit |
| 0.4854 | RDKit | |
| Molar Refractivity | 32.8611 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.02694302 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 = 139.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO3.
