2-(pyridin-2-yl)pyridin-1-ium-1-olate

• ChemBase ID: 149408
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: c1ccnc(c1)c1cccc[n+]1[O-]
• Canonical SMILES: [O-][n+]1ccccc1c1ccccn1
• InChI: InChI=1S/C10H8N2O/c13-12-8-4-2-6-10(12)9-5-1-3-7-11-9/h1-8H
• InChIKey: KIKATWFLYDKKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(pyridin-2-yl)pyridin-1-ium-1-olate
• Synonyms: 2,2′-Bipyridine 1-oxide; 2,2′-Bipyridine N-oxide; 2,2′-Bipyridine monooxide; 2,2′-Bipyridyl N-oxide; 2,2′-Dipyridyl 1-oxide; 2,2′-Dipyridyl N-oxide; 2,2′-二吡啶基 N-氧化物

Database IDs

• CAS Number: 33421-43-1
• MDL Number: MFCD00065168
• PubChem SID: 162243573; 24879297
• PubChem CID: 36463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7480284
• LogD (pH = 7.4): 0.748403
• Log P: 0.7484078
• Molar Refractivity: 50.0439 cm^3
• Polarizability: 19.974106 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.)

Safety Information

• RTECS: DW1840000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8N2O

DETAILS

Sigma Aldrich - 552933

Packaging
5 g in glass bottle