2-(furan-2-yl)-2-(methoxyimino)acetic acid

• ChemBase ID: 122914
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: C(=N\OC)(/c1occc1)\C(=O)O
• Canonical SMILES: CO/N=C(/c1ccco1)\C(=O)O
• InChI: InChI=1S/C7H7NO4/c1-11-8-6(7(9)10)5-3-2-4-12-5/h2-4H,1H3,(H,9,10)/b8-6-
• InChIKey: ZNQCEVIJOQZWLO-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-(methoxyimino)acetic acid; (2Z)-2-(furan-2-yl)-2-(methoxyimino)acetic acid
• IUPAC Traditional name: furan-2-yl(methoxyimino)acetic acid; (2Z)-furan-2-yl(methoxyimino)acetic acid
• Synonyms: 2-(furan-2-yl)-2-(methoxyimino)acetic acid; (Z)-2-(furan-2-yl)-2-(methoxyimino)acetic acid

Database IDs

• MDL Number: MFCD09996874
• PubChem SID: 162217267
• PubChem CID: 9553828

CALCULATED PROPERTIES

• Acid pKa: 2.4177983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0118005
• LogD (pH = 7.4): -2.5762491
• Log P: 0.9381746
• Molar Refractivity: 38.9506 cm^3
• Polarizability: 14.804381 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%