sodium 1-(6-methyl-2,4-dioxo-3,4-dihydro-2H-pyran-3-ylidene)ethan-1-olate

• ChemBase ID: 108388
• Molecular Formular: C8H7NaO4
• Molecular Mass: 190.12855
• Monoisotopic Mass: 190.02420299
• SMILES: [Na+].CC1=CC(=O)/C(=C(\C)/[O-])/C(=O)O1
• Canonical SMILES: CC1=CC(=O)/C(=C(\C)/[O-])/C(=O)O1.[Na+]
• InChI: InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1
• InChIKey: DSOWAKKSGYUMTF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(6-methyl-2,4-dioxo-3,4-dihydro-2H-pyran-3-ylidene)ethan-1-olate
• IUPAC Traditional name: potassium 1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate
• Synonyms: SODIUM DEHYDROACETATE

Database IDs

• CAS Number: 4418-26-2
• PubChem SID: 162094140
• PubChem CID: 42609610

CALCULATED PROPERTIES

• Acid pKa: 3.1338995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8016628
• LogD (pH = 7.4): -2.9188964
• Log P: 0.5374681
• Molar Refractivity: 54.2162 cm^3
• Polarizability: 15.508504 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207180

MP Biomedicals Rare Chemical collection