2-(furan-2-amido)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 117602
• Molecular Formular: C9H6N2O5
• Molecular Mass: 222.15434
• Monoisotopic Mass: 222.0276713
• SMILES: c1(nc(NC(=O)c2occc2)oc1)C(=O)O
• Canonical SMILES: O=C(c1ccco1)Nc1occ(n1)C(=O)O
• InChI: InChI=1S/C9H6N2O5/c12-7(6-2-1-3-15-6)11-9-10-5(4-16-9)8(13)14/h1-4H,(H,13,14)(H,10,11,12)
• InChIKey: NFOOWLWMUWTXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-amido)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-amido)-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-(2-furoylamino)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653227
• PubChem SID: 162089910
• PubChem CID: 45496600

CALCULATED PROPERTIES

• Molar Refractivity: 51.0493 cm^3
• Polarizability: 18.439394 Å^3
• Polar Surface Area: 105.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.912951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8006606
• LogD (pH = 7.4): -2.5719178
• Log P: 0.7949519

PROPERTIES

Physical Property

• Partition Coefficient: -1.02

Product Information

• Purity: 95+%