4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-1-olate hydrate

• ChemBase ID: 149459
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1c[n+](ccc1c1cc[n+](cc1)[O-])[O-].O
• Canonical SMILES: [O-][n+]1ccc(cc1)c1cc[n+](cc1)[O-].O
• InChI: InChI=1S/C10H8N2O2.H2O/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;/h1-8H;1H2
• InChIKey: WGMXNNUHJLHXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-1-olate hydrate
• IUPAC Traditional name: 4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-1-olate hydrate
• Synonyms: 4,4′-Dipyridyl N,N′-dioxide hydrate; 4,4′-联吡啶 N,N′-二氧化物 水合物

Database IDs

• CAS Number: 338950-86-0
• MDL Number: MFCD01457429
• PubChem SID: 24863250; 162243624
• PubChem CID: 16212392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3352066
• LogD (pH = 7.4): -1.3351878
• Log P: -1.3351876
• Molar Refractivity: 54.2594 cm^3
• Polarizability: 20.397127 Å^3
• Polar Surface Area: 50.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• 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 · xH2O

DETAILS

Sigma Aldrich - 373621

Packaging
1 g in glass bottle