potassium 2-{[(2E)-4-ethoxy-4-oxobut-2-en-2-yl]amino}-2-(4-hydroxyphenyl)acetate

• ChemBase ID: 796575
• Molecular Formular: C14H16KNO5
• Molecular Mass: 317.37884
• Monoisotopic Mass: 317.0665543
• SMILES: [O-]C(=O)C(c1ccc(cc1)O)N/C(=C/C(=O)OCC)/C.[K+]
• Canonical SMILES: CCOC(=O)/C=C(/NC(c1ccc(cc1)O)C(=O)[O-])\C.[K+]
• InChI: InChI=1S/C14H17NO5.K/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10;/h4-8,13,15-16H,3H2,1-2H3,(H,18,19);/q;+1/p-1/b9-8+
• InChIKey: KCIVNTJLAYJMEK-HRNDJLQDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-{[(2E)-4-ethoxy-4-oxobut-2-en-2-yl]amino}-2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: potassium 2-{[(2E)-4-ethoxy-4-oxobut-2-en-2-yl]amino}-2-(4-hydroxyphenyl)acetate
• Synonyms: PotassiuM (R)-2-((4-ethoxy-4-oxobut-2-en-2-yl)aMino)-2-(4-hydroxyphenyl)acetate

Database IDs

• CAS Number: 57938-86-0

CALCULATED PROPERTIES

• Acid pKa: 3.840173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.006292496
• LogD (pH = 7.4): -1.5898254
• Log P: 1.6571565
• Molar Refractivity: 84.2985 cm^3
• Polarizability: 27.777336 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%