methyl 5-[(1E)-(hydroxyimino)methyl]-2-methylfuran-3-carboxylate

• ChemBase ID: 255109
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(c(oc(c1)/C=N/O)C)C(=O)OC
• Canonical SMILES: O/N=C/c1oc(c(c1)C(=O)OC)C
• InChI: InChI=1S/C8H9NO4/c1-5-7(8(10)12-2)3-6(13-5)4-9-11/h3-4,11H,1-2H3/b9-4+
• InChIKey: KBDSPBBDGPFZMC-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1E)-(hydroxyimino)methyl]-2-methylfuran-3-carboxylate
• IUPAC Traditional name: methyl 5-[(1E)-(hydroxyimino)methyl]-2-methylfuran-3-carboxylate
• Synonyms: methyl 5-[(E)-(hydroxyimino)methyl]-2-methyl-3-furoate

Database IDs

• MDL Number: MFCD09971431
• PubChem SID: 164311019
• PubChem CID: 43810540

CALCULATED PROPERTIES

• Acid pKa: 7.4698563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9539001
• LogD (pH = 7.4): 0.69255847
• Log P: 0.9585129
• Molar Refractivity: 46.0296 cm^3
• Polarizability: 16.764383 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%