2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetic acid

• ChemBase ID: 266910
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: n1c(oc(c1CC(=O)O)C)c1occc1
• Canonical SMILES: OC(=O)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C10H9NO4/c1-6-7(5-9(12)13)11-10(15-6)8-3-2-4-14-8/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: DNFNJZYFUAIYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetic acid
• Synonyms: 2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD07379009
• PubChem SID: 164322820
• PubChem CID: 16228775

CALCULATED PROPERTIES

• Acid pKa: 3.9286082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35485253
• LogD (pH = 7.4): -1.9752804
• Log P: 1.223314
• Molar Refractivity: 60.3452 cm^3
• Polarizability: 19.5119 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.796

Product Information

• Purity: 95%