3-(3-bromo-4-hydroxyphenyl)-2-(N-hydroxyimino)propanoic acid

• ChemBase ID: 112992
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: C(=NO)(C(=O)O)Cc1cc(c(cc1)O)Br
• Canonical SMILES: ON=C(C(=O)O)Cc1ccc(c(c1)Br)O
• InChI: InChI=1S/C9H8BrNO4/c10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14/h1-3,12,15H,4H2,(H,13,14)
• InChIKey: OTQJUBTXGZWKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106846
• PubChem CID: 71300237

CALCULATED PROPERTIES

• Acid pKa: 2.505438
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48045123
• LogD (pH = 7.4): -1.1016258
• Log P: 2.3748808
• Molar Refractivity: 56.137 cm^3
• Polarizability: 21.47957 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%