sodium 12-oxooctadecanoate

• ChemBase ID: 172120
• Molecular Formular: C18H33NaO3
• Molecular Mass: 320.44259
• Monoisotopic Mass: 320.2327392
• SMILES: CCCCCCC(=O)CCCCCCCCCCC(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCC(=O)CCCCCCCCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C18H34O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2-16H2,1H3,(H,20,21);/q;+1/p-1
• InChIKey: MNBVTXHXLAVTST-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 12-oxooctadecanoate
• IUPAC Traditional name: sodium 12-oxooctadecanoate
• Synonyms: 12-Oxooctadecanoic Acid Sodium Salt; 12-Ketooctadecanoic Acid Sodium Salt; 12-Oxostearic Acid Sodium Salt; Lycaonic Acid Sodium Salt; NSC 2103; 12-Ketostearic Acid Sodium Salt

Database IDs

• CAS Number: 73536-57-9
• PubChem SID: 164228030
• PubChem CID: 46782032

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.310697
• LogD (pH = 7.4): 3.5515618
• Log P: 5.966502
• Molar Refractivity: 97.7641 cm^3
• Polarizability: 34.35323 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: >115°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - K264901

Anti-inflammatory agent.

REFERENCES

• de Vries, G., et al.: Br. J. Pharmacol., 115, 1231 (1995)
• Kiriyama, M., et al.: Br. J. Pharmacol., 122, 217 (1995)
• Ianaro, A., et al.: Curr. Med. Chem., 2, 85 (1995)
• Storer, P., et al.: J. Neurosci. Res., 80, 66 (1995)
• Conti, M., et al.: Anticancer Dr