sodium 2-(4-methoxyphenoxy)propanoate

• ChemBase ID: 128005
• Molecular Formular: C10H11NaO4
• Molecular Mass: 218.18171
• Monoisotopic Mass: 218.05550311
• SMILES: [Na+].[O-]C(=O)C(Oc1ccc(OC)cc1)C
• Canonical SMILES: COc1ccc(cc1)OC(C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
• InChIKey: SKORRGYRKQDXRS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(4-methoxyphenoxy)propanoate
• IUPAC Traditional name: sodium 2-(4-methoxyphenoxy)propanoate
• Synonyms: Lactisole; ORP 178, Propanoic acie; 2-(4-methoxyphenoxye; sodium salt; Lactisole

Database IDs

• CAS Number: 150436-68-3
• PubChem SID: 162222321
• PubChem CID: 23670520; 5362606
• Chemspider ID: 4515110
• Wikipedia Title: Lactisole

CALCULATED PROPERTIES

• Acid pKa: 3.4797971
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30643812
• LogD (pH = 7.4): -1.6766702
• Log P: 1.7046509
• Molar Refractivity: 60.4 cm^3
• Polarizability: 19.483809 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water and propylene glycol, slightly soluble in fat and miscible at room temperature in ethanol
• Apperance: white to pale cream, crystalline solid
• Melting Point: 190 °C