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

• ChemBase ID: 75069
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [n+]1(c(cccc1)c1[n+](cccc1)[O-])[O-]
• Canonical SMILES: [O-][n+]1ccccc1c1cccc[n+]1[O-]
• InChI: InChI=1S/C10H8N2O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
• InChIKey: FERMVCULDZOVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium-1-olate
• Synonyms: 2,2'-Dipyridyl-N,N'-dioxide; 2,2′-Bipyridine 1,1′-dioxide; 2,2′-Dipyridyl N,N′-dioxide; 2,2′-联吡啶 1,1′-二氧化物; N,N′-二氧化-2,2′-联吡啶

Database IDs

• CAS Number: 7275-43-6
• MDL Number: MFCD00065169
• PubChem SID: 24862415; 162039987
• PubChem CID: 5360248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4600125
• LogD (pH = 7.4): -0.46001136
• Log P: -0.46001136
• Molar Refractivity: 53.9514 cm^3
• Polarizability: 20.416603 Å^3
• Polar Surface Area: 50.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-298 °C(lit.)

Safety Information

• RTECS: DW1770000
• 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): C10H8N2O2

DETAILS

Sigma Aldrich - 364177

Packaging
1 g in glass bottle