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

• ChemBase ID: 117925
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1(cc(no1)CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccco1
• InChI: InChI=1S/C9H7NO4/c11-9(12)5-6-4-8(14-10-6)7-2-1-3-13-7/h1-4H,5H2,(H,11,12)
• InChIKey: SHXLZAKTRKUOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10036160
• PubChem SID: 162090039
• PubChem CID: 28808515

CALCULATED PROPERTIES

• Acid pKa: 3.7844994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.72831666
• LogD (pH = 7.4): -2.2805748
• Log P: 0.98886293
• Molar Refractivity: 45.8402 cm^3
• Polarizability: 18.399063 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%