potassium 2-(naphthalen-1-yl)acetate

• ChemBase ID: 110952
• Molecular Formular: C12H9KO2
• Molecular Mass: 224.29696
• Monoisotopic Mass: 224.02396121
• SMILES: [K+].[O-]C(=O)Cc1cccc2c1cccc2
• Canonical SMILES: [O-]C(=O)Cc1cccc2c1cccc2.[K+]
• InChI: InChI=1S/C12H10O2.K/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1
• InChIKey: HPQBUYIHTJNBOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(naphthalen-1-yl)acetate
• IUPAC Traditional name: potassium ion 2-naphthalen-1-ylacetate
• Synonyms: POTASSIUM α-NAPHTHYLACETATE

Database IDs

• CAS Number: 15165-79-4
• PubChem SID: 162096507
• PubChem CID: 23700091

CALCULATED PROPERTIES

• Acid pKa: 4.7483635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.778723
• LogD (pH = 7.4): 0.0018995868
• Log P: 2.6004708
• Molar Refractivity: 64.6529 cm^3
• Polarizability: 21.949816 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217141

MP Biomedicals Rare Chemical collection