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Molecule
Pirenoxine Sodium
CAS: 51410-30-1 · C16H8N2NaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51410-30-1
- Molecular Formula
- C16H8N2NaO5
- Molecular Mass
- 331.24 g/mol
Identifiers
CAS Registry Number
51410-30-1
SMILES
O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1.[Na]
InChI Key
RGHHPSKBKRXNPM-UHFFFAOYSA-N
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);
Names and Synonyms
- Pirenoxine Sodium Common Name
- 5H-Pyrido[3,2-a]phenoxazine-3-carboxylic acid, 1-hydroxy-5-oxo-, sodium salt (1:1) Synonym
- 5H-Pyrido[3,2-a]phenoxazine-3-carboxylic acid, 1-hydroxy-5-oxo-, monosodium salt Synonym
- Sodium 1-hydroxy-5-oxo-5H-pyrido[3,2-a]phenoxazine-3-carboxylate Synonym
- Catalin sodium Synonym
- Pirenoxine sodium Synonym
- Pirfenoxone sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.24 g/mol | CAS Common Chemistry |
| 331.23900000000003 g/mol | RDKit | |
| 331.239 g/mol | RDKit | |
| 332.247 g/mol | chempirical lib | |
| 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 |
| 108.55 Ų | chempirical lib | |
| LogP | 1.8639999999999997 | RDKit |
| 1.864 | RDKit | |
| Molar Refractivity | 86.58010000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 331.033090636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 331.24 g/mol. Edit any field — others recompute live.
