Back to Search
Pirenoxine Sodium
CAS: 51410-30-1 | C16H8N2NaO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51410-30-1
Molecular Formula:
C16H8N2NaO5
Molecular Mass:
331.24 g/mol
Names and Synonyms:
Pirenoxine Sodium
5H-Pyrido[3,2-a]phenoxazine-3-carboxylic acid, 1-hydroxy-5-oxo-, sodium salt (1:1)
5H-Pyrido[3,2-a]phenoxazine-3-carboxylic acid, 1-hydroxy-5-oxo-, monosodium salt
Sodium 1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylate
Catalin sodium
Pirenoxine sodium
Pirfenoxone sodium salt
Identifiers:
SMILES:
O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1.[Na]
InChI:
InChI=1S/C16H8N2O5.Na/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);
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 | 331.24 g/mol | CAS Common Chemistry |
| 331.23900000000003 g/mol | RDKit | |
| 331.033090636 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C=1N=C2C(=O)C=C3OC=4C=CC=CC4N=C3C2=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H8N2O5.Na/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=RGHHPSKBKRXNPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pirenoxine sodium | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 1.8639999999999997 | RDKit |
| Molar Refractivity | 86.58010000000003 | RDKit |
