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Molecule
1-Phenazinecarboxylic Acid
CAS: 2538-68-3 · C13H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2538-68-3
- Molecular Formula
- C13H8N2O2
- Molecular Mass
- 224.22 g/mol
Identifiers
CAS Registry Number
2538-68-3
SMILES
O=C(O)c1cccc2nc3ccccc3nc12
InChI Key
JGCSKOVQDXEQHI-UHFFFAOYSA-N
InChI
InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
Names and Synonyms
- 1-Phenazinecarboxylic Acid Synonym
- 1-Phenazinecarboxylic acid Synonym
- Phenazinecarboxylic acid Synonym
- Phenazine-α-carboxylic acid Synonym
- Tubermycin B Synonym
- NSC 15851 Synonym
- Shenqinmycin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.22 g/mol | CAS Common Chemistry |
| 224.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C2N=C3C=CC=CC3=NC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JGCSKOVQDXEQHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-239 °C | CAS Common Chemistry |
| Name | 1-Phenazinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 2.4812000000000003 | RDKit |
| 2.4812 | RDKit | |
| Molar Refractivity | 64.00330000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 224.22 g/mol. Edit any field — others recompute live.
