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CONTACT US| Catalog Number | ACM22767506-2 |
| CAS | 22767-50-6 |
| Structure |  |
| Synonyms | 1-Heptanesulfonic acid sodium salt |
| IUPAC Name | sodium;heptane-1-sulfonate |
| Molecular Weight | 202.25 |
| Molecular Formula | C7H15O3SNa |
| Canonical SMILES | CCCCCCCS(=O)(=O)[O-].[Na+] |
| InChI | InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1 |
| InChI Key | REFMEZARFCPESH-UHFFFAOYSA-M |
| Melting Point | >300 °C (lit.) |
| Purity | 98% |
| Density | 1.017 g/cm³ |
| Solubility | Soluble in water (≥100 mg/mL) |
| Complexity | 172 |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| EC Number | 245-210-5 |
| Exact Mass | 202.06395979 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isomeric SMILES | CCCCCCCS(=O)(=O)[O-].[Na+] |
| MDL Number | MFCD00007543 |
| Monoisotopic Mass | 202.06395979 |
| Physical State | Crystalline powder |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 65.6 Ų |
Sotgia S, et al. Microchemical Journal, 2020, 154, 104536.
This case study examines the application of sodium 1-heptanesulfonate in a micellar electrokinetic capillary chromatography (MEKC) method for detecting and measuring pirfenidone and its metabolite, 5-carboxy-pirfenidone, in plasma samples from patients treated for idiopathic pulmonary fibrosis.
1. Method Development
The MEKC method, a variant of capillary electrophoresis, was optimized for the separation and quantification of pirfenidone and 5-carboxy-pirfenidone. The separation was achieved using a running buffer composed of 35 mmol/L N-lauroylsarcosine sodium salt surfactant and 16 mmol/L sodium 1-heptanesulfonate. This buffer system facilitated effective separation of the analytes.
2. Experimental Conditions
Capillary Specifications: 80 cm length, 75 µm i.d., uncoated fused-silica capillary.
Temperature: 15 °C.
Applied Voltage: 30 kV.
Elution Times: 7.35 minutes for pirfenidone and 9.40 minutes for 5-carboxy-pirfenidone.
3. Calibration and Linearity
Calibration curves for pirfenidone and 5-carboxy-pirfenidone demonstrated acceptable linearity within the range of 6.25-200 µmol/L, with coefficients of determination (R²) exceeding 0.999.
4. Recovery and Precision
Recovery Rates: 95-109% for pirfenidone and 93-106% for 5-carboxy-pirfenidone.
Precision: Intra- and inter-day precisions were approximately 5%.
5. Sensitivity
Limits of Detection (LOD): 1.0 µmol/L for pirfenidone and 4.0 µmol/L for 5-carboxy-pirfenidone.
Limits of Quantification (LOQ): 4.0 µmol/L for pirfenidone and 4.0 µmol/L for 5-carboxy-pirfenidone.
6. Application and Results
The method was applied to plasma samples from six male patients with idiopathic pulmonary fibrosis. The mean concentrations of pirfenidone and 5-carboxy-pirfenidone in these patients were found to be: 68.91 ± 26.31 µmol/L and 36.21 ± 26.39 µmol/L.
Conclusion
The MEKC method employing sodium 1-heptanesulfonate as part of the running buffer proved to be a reliable and efficient technique for the detection and quantification of pirfenidone and 5-carboxy-pirfenidone in plasma samples. The method demonstrated high recovery rates, precision, and sensitivity, making it suitable for therapeutic drug monitoring in patients undergoing treatment for idiopathic pulmonary fibrosis.
What is the molecular formula of Sodium 1-heptanesulfonate?
The molecular formula of Sodium 1-heptanesulfonate is C7H15NaO3S.
What is the molecular weight of Sodium 1-heptanesulfonate?
The molecular weight of Sodium 1-heptanesulfonate is 202.25 g/mol.
What is the IUPAC name of Sodium 1-heptanesulfonate?
The IUPAC name of Sodium 1-heptanesulfonate is sodium;heptane-1-sulfonate.
What is the InChI of Sodium 1-heptanesulfonate?
The InChI of Sodium 1-heptanesulfonate is InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1.
What is the InChIKey of Sodium 1-heptanesulfonate?
The InChIKey of Sodium 1-heptanesulfonate is REFMEZARFCPESH-UHFFFAOYSA-M.
What is the canonical SMILES of Sodium 1-heptanesulfonate?
The canonical SMILES of Sodium 1-heptanesulfonate is CCCCCCCS(=O)(=O)[O-].[Na+].
What is the CAS number of Sodium 1-heptanesulfonate?
The CAS number of Sodium 1-heptanesulfonate is 22767-50-6.
What is the European Community (EC) number of Sodium 1-heptanesulfonate?
The European Community (EC) number of Sodium 1-heptanesulfonate is 245-210-5.
What is the DSSTox Substance ID of Sodium 1-heptanesulfonate?
The DSSTox Substance ID of Sodium 1-heptanesulfonate is DTXSID0066826.
Is Sodium 1-heptanesulfonate a canonicalized compound?
Yes, Sodium 1-heptanesulfonate is a canonicalized compound.
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