4-ethylnaphthalene-1-carboxylic acid

• ChemBase ID: 168699
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1ccc2c(c1)c(ccc2CC)C(=O)O
• Canonical SMILES: CCc1ccc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H12O2/c1-2-9-7-8-12(13(14)15)11-6-4-3-5-10(9)11/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: PLFCGQDMWZGHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylnaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-ethylnaphthalene-1-carboxylic acid
• Synonyms: 4-Ethyl-1-naphthalenecarboxylic Acid; NSC 408421; 4-Ethyl-1-naphthoic Acid; 4-ethyl-1-Naphthalenecarboxylic acid

Database IDs

• CAS Number: 91902-58-8
• PubChem SID: 162262831
• PubChem CID: 348912

CALCULATED PROPERTIES

• Acid pKa: 3.8194623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8948952
• LogD (pH = 7.4): 0.32495907
• Log P: 3.5782955
• Molar Refractivity: 59.4066 cm^3
• Polarizability: 23.798433 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide
• Apperance: Brown Solid

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - E925210

Used in the preparation of antimalarial compounds. It also shows some plant-growth activity.

REFERENCES

• Bachmann, W. et al.: J. Am. Chem. Soc. 72, 4911 (1950)
• Fujita, T. et al.: Agr. Biol. Chem. 25, 719 (1961)