(Z)-N-[1-(pyridin-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 44651
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=N\O)(\c1ncccc1)/C
• Canonical SMILES: O/N=C(\c1ccccn1)/C
• InChI: InChI=1S/C7H8N2O/c1-6(9-10)7-4-2-3-5-8-7/h2-5,10H,1H3/b9-6-
• InChIKey: XEZORVGMRQRIMY-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(pyridin-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(pyridin-2-yl)ethylidene]hydroxylamine
• Synonyms: 1-(2-Pyridinyl)-1-ethanone oxime

Database IDs

• CAS Number: 1758-54-9
• MDL Number: MFCD00605540
• PubChem SID: 162049414
• PubChem CID: 5358235

CALCULATED PROPERTIES

• Acid pKa: 9.240175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7056854
• LogD (pH = 7.4): 0.7000894
• Log P: 0.708551
• Molar Refractivity: 37.7536 cm^3
• Polarizability: 14.522381 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%