Back to Search
Citrazinic Acid
CAS: 99-11-6 | C6H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-11-6
Molecular Formula:
C6H5NO4
Molecular Mass:
155.11 g/mol
Names and Synonyms:
Citrazinic Acid
4-Pyridinecarboxylic acid, 1,2-dihydro-6-hydroxy-2-oxo-
Isonicotinic acid, 2,6-dihydroxy-
Isonicotinic acid, 1,2-dihydro-6-hydroxy-2-oxo-
1,2-Dihydro-6-hydroxy-2-oxo-4-pyridinecarboxylic acid
2,6-Dihydroxy-4-carboxypyridine
2,6-Dihydroxyisonicotinic acid
Citrazinic acid
2,6-Dihydroxy-4-pyridinecarboxylic acid
6-Hydroxy-4-carboxy-2-pyridone
CGA 129218
NSC 41334
NSC 5214
2-Hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(O)nc(O)c1
InChI:
InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)
Key Properties
Melting Point
>300 °C (decomp)
CAS Common Chemistry
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 | 155.11 g/mol | CAS Common Chemistry |
| 155.109 g/mol | RDKit | |
| 155.02185764 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citrazinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(=O)NC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CSGQJHQYWJLPKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C (decomp) | CAS Common Chemistry |
| Name | Citrazinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| LogP | 0.19099999999999995 | RDKit |
| Molar Refractivity | 34.5259 | RDKit |
