N-[1-(pyridin-4-yl)ethylidene]hydroxylamine

• ChemBase ID: 44149
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=N\O)(/c1ccncc1)\C
• Canonical SMILES: O/N=C(/c1ccncc1)\C
• InChI: InChI=1S/C7H8N2O/c1-6(9-10)7-2-4-8-5-3-7/h2-5,10H,1H3/b9-6+
• InChIKey: OZJWWTXSMXGPMI-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-4-yl)ethylidene]hydroxylamine; (E)-N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(pyridin-4-yl)ethylidene]hydroxylamine; (E)-N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
• Synonyms: 1-(4-pyridyl)ethan-1-one oxime; 1-(4-Pyridinyl)-1-ethanone oxime

Database IDs

• CAS Number: 107445-21-6
• MDL Number: MFCD00185708; MFCD00180593
• PubChem SID: 162048912
• PubChem CID: 5356640

CALCULATED PROPERTIES

• Acid pKa: 10.462254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3121947
• LogD (pH = 7.4): 0.32218897
• Log P: 0.32270068
• Molar Refractivity: 38.1256 cm^3
• Polarizability: 14.518113 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 157 °C; 156-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%