sodium (1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 249711
• Molecular Formular: C10H9NaO3
• Molecular Mass: 200.16643
• Monoisotopic Mass: 200.04493843
• SMILES: C(=O)(/C=C/[O-])c1ccc(cc1)OC.[Na+]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/[O-].[Na+]
• InChI: InChI=1S/C10H10O3.Na/c1-13-9-4-2-8(3-5-9)10(12)6-7-11;/h2-7,11H,1H3;/q;+1/p-1/b7-6+
• InChIKey: AJAWGILZNCPOSS-UHDJGPCESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium (1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-olate
• Synonyms: sodium (1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD00033211
• PubChem SID: 164305621
• PubChem CID: 23692713

CALCULATED PROPERTIES

• Acid pKa: 8.019121
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5377908
• LogD (pH = 7.4): 1.4455825
• Log P: 1.5391026
• Molar Refractivity: 60.0997 cm^3
• Polarizability: 18.525352 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 1.157; 1.16

Product Information

• Purity: 95%