sodium 2-methoxy-2-phenylacetate

• ChemBase ID: 109301
• Molecular Formular: C9H9NaO3
• Molecular Mass: 188.15573
• Monoisotopic Mass: 188.04493843
• SMILES: [Na+].COC(C(=O)[O-])c1ccccc1
• Canonical SMILES: COC(c1ccccc1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C9H10O3.Na/c1-12-8(9(10)11)7-5-3-2-4-6-7;/h2-6,8H,1H3,(H,10,11);/q;+1/p-1
• InChIKey: NRZBUZXERCBSTA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methoxy-2-phenylacetate
• IUPAC Traditional name: potassium 2-methoxy-2-phenylacetate
• Synonyms: DL-α-METHOXYPHENYLACETIC ACID SODIUM SALT

Database IDs

• PubChem SID: 162106262
• PubChem CID: 23687864

CALCULATED PROPERTIES

• Acid pKa: 3.86125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.104102835
• LogD (pH = 7.4): -1.6942174
• Log P: 1.5389621
• Molar Refractivity: 54.2921 cm^3
• Polarizability: 16.952774 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210542

MP Biomedicals Rare Chemical collection