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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
Names and Synonyms:
Pirenoxine
5H-Pyrido[3,2-a]phenoxazine-3-carboxylic acid, 1-hydroxy-5-oxo-
1-Hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylic acid
1-Hydroxy-3-carboxy-5H-pyrido[3,2-a]phenoxazin-5-one
1-Hydroxy-5H-pyrido[3,2-a]phenoxazin-5-one-3-carboxylic acid
Catalin
Catalin (pharmaceutical)
Clarvisan
HPPC
Pirenoxine
Catalin K
Kary-Uni
Pyrphenoxone
Pirfenoxone
1,5-Dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
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)
Key Properties
Melting Point
247 °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 |
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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 | 308.25 g/mol | CAS Common Chemistry |
| 308.249 g/mol | RDKit | |
| 308.043321356 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 |
| LogP | 2.2447999999999997 | RDKit |
| Molar Refractivity | 80.82610000000003 | RDKit |
