potassium 3,4-dihydro-2H-pyran-2-carboxylate

• ChemBase ID: 247034
• Molecular Formular: C6H7KO3
• Molecular Mass: 166.21628
• Monoisotopic Mass: 166.00322576
• SMILES: C(=O)([O-])C1OC=CCC1.[K+]
• Canonical SMILES: [O-]C(=O)C1CCC=CO1.[K+]
• InChI: InChI=1S/C6H8O3.K/c7-6(8)5-3-1-2-4-9-5;/h2,4-5H,1,3H2,(H,7,8);/q;+1/p-1
• InChIKey: NHPAEOLSRHJWKQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3,4-dihydro-2H-pyran-2-carboxylate
• IUPAC Traditional name: potassium 3,4-dihydro-2H-pyran-2-carboxylate
• Synonyms: potassium 3,4-dihydro-2H-pyran-2-carboxylate

Database IDs

• PubChem SID: 164302944
• PubChem CID: 71758131

CALCULATED PROPERTIES

• Acid pKa: 3.8773718
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.95067865
• LogD (pH = 7.4): -2.5483005
• Log P: 0.6768342
• Molar Refractivity: 41.9146 cm^3
• Polarizability: 11.970484 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.49

Product Information

• Purity: 95%