N-[bis(pyridin-2-yl)methylidene]hydroxylamine

• ChemBase ID: 147457
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1ccnc(c1)/C(=N/O)/c1ccccn1
• Canonical SMILES: O/N=C(/c1ccccn1)\c1ccccn1
• InChI: InChI=1S/C11H9N3O/c15-14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8,15H
• InChIKey: KLOQKBNABUIDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(pyridin-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[bis(pyridin-2-yl)methylidene]hydroxylamine
• Synonyms: Di-2-pyridyl ketone oxime; 2,2'-Dipyridyl ketoxime; 二(2-吡啶)酮肟

Database IDs

• CAS Number: 1562-95-4
• EC Number: 216-349-9
• MDL Number: MFCD00006311
• PubChem SID: 162241645; 24849949
• PubChem CID: 5498514

CALCULATED PROPERTIES

• Acid pKa: 7.9231205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7692751
• LogD (pH = 7.4): 1.6592648
• Log P: 1.7784344
• Molar Refractivity: 55.3974 cm^3
• Polarizability: 21.362715 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-143 °C(lit.); 142-143°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H9N3O

DETAILS

Sigma Aldrich - 161705

Application
Metal-complexing agent
Packaging
1, 5 g in glass bottle