methyl (2E)-2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 112977
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=N\O)(/C(=O)OC)\Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)/C(=N/O)/Cc1ccc(cc1)O
• InChI: InChI=1S/C10H11NO4/c1-15-10(13)9(11-14)6-7-2-4-8(12)5-3-7/h2-5,12,14H,6H2,1H3/b11-9+
• InChIKey: YPSPDGUMPSSYDS-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl (2E)-2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate
• Synonyms: methyl (2E)-2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 50563-23-0
• PubChem SID: 162097914
• PubChem CID: 71299793

CALCULATED PROPERTIES

• Acid pKa: 4.744333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1696794
• LogD (pH = 7.4): -0.21190219
• Log P: 1.9853556
• Molar Refractivity: 53.2833 cm^3
• Polarizability: 20.533981 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 132 °C

Product Information

• Purity: >97%