(Z)-N-(pyridin-4-ylmethylidene)hydroxylamine

• ChemBase ID: 177145
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1cc(ccn1)/C=N\O
• Canonical SMILES: O/N=C\c1ccncc1
• InChI: InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H/b8-5-
• InChIKey: OFYLBLSSPQTTHT-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(pyridin-4-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (Z)-N-(pyridin-4-ylmethylidene)hydroxylamine
• Synonyms: Isonicotinaldehyde Oxime; 4-Pyridinaldoxime; 4-Pyridinecarboxaldehyde Oxime; NSC 63847; 4-Pyridinealdoxime; Pyridine-4-aldoxime; Pyridine-4-carboxaldoxime; 吡啶-4-甲醛肟

Database IDs

• CAS Number: 696-54-8
• EC Number: 211-796-6
• MDL Number: MFCD00006446
• Beilstein Number: 2079
• PubChem SID: 164233055
• PubChem CID: 5324569

CALCULATED PROPERTIES

• Acid pKa: 10.057729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4647507
• LogD (pH = 7.4): 0.47643209
• Log P: 0.4775555
• Molar Refractivity: 34.3068 cm^3
• Polarizability: 12.68072 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 130-133°C; 134-136°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: NR9410000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - P991300

An intermediate for bis(hydroxyiminomethylpyridinium)butenes as reactivators of chlorpyrifos-inhibited acetylcholinesterase.

REFERENCES

• Sultatos, L., et al.: J. Pharmacol. Exp. Ther., 232, 624 (1985)
• Marrs, T., et al.: Pharmacol. Ther., 58, 51 (1985)
• Kassa, J., et al.: J. Toxicol. Clin. Toxicol., 40, 803 (1985)
• Pang, Y., et al.: Chem. Biol., 10, 491 (1985)
• Sams, C., et al.: Xenobiotic