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

• ChemBase ID: 121083
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(c(c(no1)C)CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)Cc1c(C)noc1c1ccco1
• InChI: InChI=1S/C10H9NO4/c1-6-7(5-9(12)13)10(15-11-6)8-3-2-4-14-8/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: VHMVTXXCBADCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215436
• PubChem CID: 60180655

CALCULATED PROPERTIES

• Log P: 0.7343828
• Molar Refractivity: 50.8037 cm^3
• Polarizability: 20.149734 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.952495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8209606
• LogD (pH = 7.4): -2.4514098