sodium 2-(3,4-dimethoxyphenyl)-2-oxoacetate

• ChemBase ID: 121834
• Molecular Formular: C10H9NaO5
• Molecular Mass: 232.16523
• Monoisotopic Mass: 232.03476767
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)C(=O)[O-].[Na+]
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C10H10O5.Na/c1-14-7-4-3-6(5-8(7)15-2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1
• InChIKey: BBHVQBQNEHFBIO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(3,4-dimethoxyphenyl)-2-oxoacetate
• IUPAC Traditional name: sodium 2-(3,4-dimethoxyphenyl)-2-oxoacetate
• Synonyms: sodium 2-(3,4-dimethoxyphenyl)-2-oxoacetate

Database IDs

• PubChem SID: 162216187
• PubChem CID: 23683213

CALCULATED PROPERTIES

• Acid pKa: 2.353306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8217688
• LogD (pH = 7.4): -2.3413415
• Log P: 1.1751449
• Molar Refractivity: 62.0192 cm^3
• Polarizability: 19.599413 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+