4-[(2E)-2-(N-hydroxyimino)acetamido]benzoic acid

• ChemBase ID: 250854
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: C(=O)(c1ccc(NC(=O)/C=N/O)cc1)O
• Canonical SMILES: O/N=C/C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H8N2O4/c12-8(5-10-15)11-7-3-1-6(2-4-7)9(13)14/h1-5,15H,(H,11,12)(H,13,14)/b10-5+
• InChIKey: SDTJRMCHWCUSBN-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-2-(N-hydroxyimino)acetamido]benzoic acid
• IUPAC Traditional name: 4-[(2E)-2-(N-hydroxyimino)acetamido]benzoic acid
• Synonyms: 4-{[(2E)-2-(hydroxyimino)ethanoyl]amino}benzoic acid

Database IDs

• CAS Number: 17122-78-0
• MDL Number: MFCD00617519
• PubChem SID: 164306764
• PubChem CID: 6900884

CALCULATED PROPERTIES

• Acid pKa: 4.1275606
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5754999
• LogD (pH = 7.4): -3.5692275
• Log P: 0.9676896
• Molar Refractivity: 52.8552 cm^3
• Polarizability: 19.074219 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%