potassium 3-ethoxy-3-oxo-1-(pyridin-4-yl)prop-1-en-2-olate

• ChemBase ID: 273961
• Molecular Formular: C10H10KNO3
• Molecular Mass: 231.2896
• Monoisotopic Mass: 231.02977487
• SMILES: C(=C\c1ccncc1)(/C(=O)OCC)\[O-].[K+]
• Canonical SMILES: CCOC(=O)/C(=C/c1ccncc1)/[O-].[K+]
• InChI: InChI=1S/C10H11NO3.K/c1-2-14-10(13)9(12)7-8-3-5-11-6-4-8;/h3-7,12H,2H2,1H3;/q;+1/p-1
• InChIKey: ZBYJNAVNVNOYAX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3-ethoxy-3-oxo-1-(pyridin-4-yl)prop-1-en-2-olate
• IUPAC Traditional name: potassium 3-ethoxy-3-oxo-1-(pyridin-4-yl)prop-1-en-2-olate
• Synonyms: potassium 3-ethoxy-3-oxo-1-(pyridin-4-yl)prop-1-en-2-olate

Database IDs

• MDL Number: MFCD18785587
• PubChem SID: 164329871
• PubChem CID: 54592986

CALCULATED PROPERTIES

• Acid pKa: 9.377248
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0939677
• LogD (pH = 7.4): 1.1306641
• Log P: 1.1357915
• Molar Refractivity: 62.9384 cm^3
• Polarizability: 19.582106 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.69

Product Information

• Purity: 95%