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

• ChemBase ID: 112979
• Molecular Formular: C10H10BrNO4
• Molecular Mass: 288.0947
• Monoisotopic Mass: 286.97931981
• SMILES: C(=NO)(C(=O)OC)Cc1cc(c(cc1)O)Br
• Canonical SMILES: ON=C(C(=O)OC)Cc1ccc(c(c1)Br)O
• InChI: InChI=1S/C10H10BrNO4/c1-16-10(14)8(12-15)5-6-2-3-9(13)7(11)4-6/h2-4,13,15H,5H2,1H3
• InChIKey: AMXHNFGHJPBXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106812
• PubChem CID: 71300222

CALCULATED PROPERTIES

• Acid pKa: 4.1534495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.426198
• LogD (pH = 7.4): 0.3580894
• Log P: 2.7541082
• Molar Refractivity: 60.9061 cm^3
• Polarizability: 23.500135 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C

Product Information

• Purity: >97%