3-(furan-2-yl)-2-(N-hydroxyimino)propanoic acid

• ChemBase ID: 112103
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: O/N=C(/Cc1ccco1)\C(=O)O
• Canonical SMILES: O/N=C(\C(=O)O)/Cc1ccco1
• InChI: InChI=1S/C7H7NO4/c9-7(10)6(8-11)4-5-2-1-3-12-5/h1-3,11H,4H2,(H,9,10)
• InChIKey: QJMVEKSNYKBZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-(N-hydroxyimino)propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-(N-hydroxyimino)propanoic acid
• Synonyms: 3(2-FURYL)-2-OXIMINO PROPIONIC ACID

Database IDs

• CAS Number: 4066-14-2
• PubChem SID: 162098171
• PubChem CID: 6399080

CALCULATED PROPERTIES

• Acid pKa: 2.7028213
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6813053
• LogD (pH = 7.4): -2.2170389
• Log P: 0.9699402
• Molar Refractivity: 38.9242 cm^3
• Polarizability: 14.814356 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222559

MP Biomedicals Rare Chemical collection