(E)-N-[1-(pyridin-3-yl)ethylidene]hydroxylamine

• ChemBase ID: 44148
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=N\O)(/c1cnccc1)\C
• Canonical SMILES: O/N=C(/c1cccnc1)\C
• InChI: InChI=1S/C7H8N2O/c1-6(9-10)7-3-2-4-8-5-7/h2-5,10H,1H3/b9-6+
• InChIKey: MSRXORUOQNNOKN-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[1-(pyridin-3-yl)ethylidene]hydroxylamine; N-[1-(pyridin-3-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[1-(pyridin-3-yl)ethylidene]hydroxylamine; N-[1-(pyridin-3-yl)ethylidene]hydroxylamine
• Synonyms: 1-(3-Pyridinyl)-1-ethanone oxime; 1-(3-pyridyl)ethan-1-one oxime

Database IDs

• CAS Number: 106881-77-0; 5973-83-1
• MDL Number: MFCD00179685
• PubChem SID: 162048911
• PubChem CID: 5708334

CALCULATED PROPERTIES

• Acid pKa: 10.069054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30117208
• LogD (pH = 7.4): 0.32144353
• Log P: 0.32270068
• Molar Refractivity: 38.1256 cm^3
• Polarizability: 14.518617 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 107 °C; 106-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%