5-(furan-2-yl)-1,2-oxazole-3-carbaldehyde

• ChemBase ID: 101204
• Molecular Formular: C8H5NO3
• Molecular Mass: 163.1302
• Monoisotopic Mass: 163.02694303
• SMILES: c1(cc(no1)C=O)c1occc1
• Canonical SMILES: O=Cc1noc(c1)c1ccco1
• InChI: InChI=1S/C8H5NO3/c10-5-6-4-8(12-9-6)7-2-1-3-11-7/h1-5H
• InChIKey: IAHMVRCTECLFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,2-oxazole-3-carbaldehyde
• IUPAC Traditional name: 5-(furan-2-yl)-1,2-oxazole-3-carbaldehyde
• Synonyms: 5-(2-furyl)isoxazole-3-carbaldehyde

Database IDs

• CAS Number: 852180-62-2
• MDL Number: MFCD08060508
• PubChem SID: 162087043
• PubChem CID: 7537515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3523098
• LogD (pH = 7.4): 1.3523098
• Log P: 1.3523098
• Molar Refractivity: 41.1034 cm^3
• Polarizability: 16.07301 Å^3
• Polar Surface Area: 56.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%