5-(naphthalen-2-yl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 114144
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1(noc(c1)c1cc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H9NO3/c16-14(17)12-8-13(18-15-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,16,17)
• InChIKey: JMNRLAJVDKXUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(naphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2-naphthyl)isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377193
• PubChem SID: 162099502
• PubChem CID: 33676014

CALCULATED PROPERTIES

• Acid pKa: 3.905919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3379366
• LogD (pH = 7.4): -0.2725957
• Log P: 2.9379277
• Molar Refractivity: 65.8481 cm^3
• Polarizability: 27.125374 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.271

Product Information

• Purity: 95+%