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

• ChemBase ID: 122616
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1(cc(c2oc(cc2)C)on1)C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1cc(no1)C(=O)O
• InChI: InChI=1S/C9H7NO4/c1-5-2-3-7(13-5)8-4-6(9(11)12)10-14-8/h2-4H,1H3,(H,11,12)
• InChIKey: BUGNLEZOYXVUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216969
• PubChem CID: 17571598

CALCULATED PROPERTIES

• Acid pKa: 3.898346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3990309
• LogD (pH = 7.4): -2.0061862
• Log P: 1.2082589
• Molar Refractivity: 46.9385 cm^3
• Polarizability: 18.316734 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true