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Molecule
Pirenoxine
CAS: 1043-21-6 · C16H8N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1043-21-6
- Molecular Formula
- C16H8N2O5
- Molecular Mass
- 308.25 g/mol
Identifiers
CAS Registry Number
1043-21-6
SMILES
O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
InChI Key
OKPNYGAWTYOBFZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)
Names and Synonyms
- Pirenoxine Common Name
- 5H-Pyrido[3,2-a]phenoxazine-3-carboxylic acid, 1-hydroxy-5-oxo- Synonym
- 1-Hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid Synonym
- 1-Hydroxy-3-carboxy-5H-pyrido[3,2-a]phenoxazin-5-one Synonym
- 1-Hydroxy-5H-pyrido[3,2-a]phenoxazin-5-one-3-carboxylic acid Synonym
- Catalin Synonym
- Catalin (pharmaceutical) Synonym
- Clarvisan Synonym
- HPPC Synonym
- Pirenoxine Synonym
- Catalin K Synonym
- Kary-Uni Synonym
- Pyrphenoxone Synonym
- Pirfenoxone Synonym
- 1,5-Dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.25 g/mol | CAS Common Chemistry |
| 308.249 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=C2C(=O)C=C3OC=4C=CC=CC4N=C3C2=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=OKPNYGAWTYOBFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247 °C (decomp) | CAS Common Chemistry |
| Name | Pirenoxine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.52 Ų | RDKit |
| 108.55 Ų | chempirical lib | |
| LogP | 2.2447999999999997 | RDKit |
| 2.2448 | RDKit | |
| Molar Refractivity | 80.82610000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 308.043321356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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.
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MW = 308.25 g/mol. Edit any field — others recompute live.
