potassium 2-(quinolin-2-yl)acetate

• ChemBase ID: 235944
• Molecular Formular: C11H8KNO2
• Molecular Mass: 225.28502
• Monoisotopic Mass: 225.01921018
• SMILES: n1c(CC(=O)[O-])ccc2c1cccc2.[K+]
• Canonical SMILES: [O-]C(=O)Cc1ccc2c(n1)cccc2.[K+]
• InChI: InChI=1S/C11H9NO2.K/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6H,7H2,(H,13,14);/q;+1/p-1
• InChIKey: MBOPKSIECBTNLZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(quinolin-2-yl)acetate
• IUPAC Traditional name: potassium 2-(quinolin-2-yl)acetate
• Synonyms: potassium 2-(quinolin-2-yl)acetate

Database IDs

• MDL Number: MFCD22196482
• PubChem SID: 164291854
• PubChem CID: 71755609

CALCULATED PROPERTIES

• Acid pKa: 3.3607402
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91079783
• LogD (pH = 7.4): -0.80119383
• Log P: 1.6659517
• Molar Refractivity: 61.752 cm^3
• Polarizability: 21.03136 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -2.539

Product Information

• Purity: 95%