ethyl 5-{[(1-formylnaphthalen-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate

• ChemBase ID: 40452
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: C1(=NOC(C1)COc1c(c2c(cc1)cccc2)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NOC(C1)COc1ccc2c(c1C=O)cccc2
• InChI: InChI=1S/C18H17NO5/c1-2-22-18(21)16-9-13(24-19-16)11-23-17-8-7-12-5-3-4-6-14(12)15(17)10-20/h3-8,10,13H,2,9,11H2,1H3
• InChIKey: FUZGFHLLZKAXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[(1-formylnaphthalen-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-{[(1-formylnaphthalen-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-{[(1-formyl-2-naphthyl)oxy]methyl}-4,5-dihydro-3-isoxazolecarboxylate

Database IDs

• MDL Number: MFCD00665159
• PubChem SID: 162045215
• PubChem CID: 2763498

CALCULATED PROPERTIES

• Acid pKa: 19.258093
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.533487
• LogD (pH = 7.4): 3.5334873
• Log P: 3.5334873
• Molar Refractivity: 87.2083 cm^3
• Polarizability: 34.752907 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%