ethyl 4-(naphthalene-2-carbonyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 44689
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: c1(c(noc1)C(=O)OCC)C(=O)c1cc2c(cc1)cccc2
• Canonical SMILES: CCOC(=O)c1nocc1C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H13NO4/c1-2-21-17(20)15-14(10-22-18-15)16(19)13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,2H2,1H3
• InChIKey: YIPBACNINJIVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(naphthalene-2-carbonyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-(naphthalene-2-carbonyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-(2-naphthylcarbonyl)-3-isoxazolecarboxylate

Database IDs

• MDL Number: MFCD09152755
• PubChem SID: 162049452
• PubChem CID: 24213903

CALCULATED PROPERTIES

• Acid pKa: 19.473541
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3327563
• LogD (pH = 7.4): 3.3327563
• Log P: 3.3327563
• Molar Refractivity: 80.9276 cm^3
• Polarizability: 31.741497 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%