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

• ChemBase ID: 298037
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C/C(=N/O)/c1ccncc1
• 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-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(pyridin-4-yl)ethylidene]hydroxylamine
• Synonyms: 1-(4-Pyridyl)-1-ethanone oxime; Methyl 4-pyridyl ketoxime; 甲基 4-吡啶基酮肟

Database IDs

• CAS Number: 107445-21-6
• MDL Number: MFCD00185708
• PubChem SID: 180683568
• 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

Safety Information

• 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%