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

• ChemBase ID: 82321
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(cccc1)/C(=N/O)/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
• InChIKey: XEZORVGMRQRIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-yl)ethylidene]hydroxylamine; (E)-N-[1-(pyridin-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(pyridin-2-yl)ethylidene]hydroxylamine; (E)-N-[1-(pyridin-2-yl)ethylidene]hydroxylamine
• Synonyms: 1-Pyridin-2-ylethan-1-one oxime; 1-(2-Pyridyl)-1-ethanone oxime; Methyl 2-pyridyl ketoxime; 甲基 2-吡啶基酮肟

Database IDs

• CAS Number: 1758-54-9
• MDL Number: MFCD00605540
• PubChem SID: 162069440
• PubChem CID: 5367286

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

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%