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

• ChemBase ID: 114145
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1(noc(c1)c1c2c(ccc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H9NO3/c16-14(17)12-8-13(18-15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,16,17)
• InChIKey: AUIITIJVBCOPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07377191
• PubChem SID: 162099307
• PubChem CID: 33676016

CALCULATED PROPERTIES

• Acid pKa: 3.9055176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3375497
• LogD (pH = 7.4): -0.27280447
• Log P: 2.9379277
• Molar Refractivity: 65.8481 cm^3
• Polarizability: 27.128443 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.232

Product Information

• Purity: 95+%