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Molecule
Resazurin Sodium Salt
CAS: 62758-13-8 · C12H7NNaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62758-13-8
- Molecular Formula
- C12H7NNaO4
- Molecular Mass
- 252.18 g/mol
Identifiers
CAS Registry Number
62758-13-8
SMILES
O=c1ccc2[n+]([O-])c3ccc(O)cc3oc-2c1.[Na]
InChI Key
UYXSVQYIDVRWQT-UHFFFAOYSA-N
InChI
InChI=1S/C12H7NO4.Na/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16;/h1-6,14H;
Names and Synonyms
- Resazurin Sodium Salt Synonym
- 3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide, sodium salt (1:1) Synonym
- 3H-Phenoxazin-3-one, 7-hydroxy-, 10-oxide, sodium salt Synonym
- Sodium resazurin Synonym
- Resazurin sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.18 g/mol | CAS Common Chemistry |
| 252.181 g/mol | RDKit | |
| 253.189 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=CC=2C(OC=3C=C(O)C=CC3N2=O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7NO4.Na/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16;/h1-6,14H; | CAS Common Chemistry |
| InChI Key | InChIKey=UYXSVQYIDVRWQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Resazurin sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.38 Ų | RDKit |
| LogP | 0.8560000000000001 | RDKit |
| 0.856 | RDKit | |
| Molar Refractivity | 65.4848 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.027276984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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.
External Resources
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MW = 252.18 g/mol. Edit any field — others recompute live.
