4-[(1,1-2H2)ethyl](2H4)pyridin-1-ium-1-olate

• ChemBase ID: 168733
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1c(cc[n+](c1)[O-])CC
• Canonical SMILES: CCc1cc[n+](cc1)[O-]
• InChI: InChI=1S/C7H9NO/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
• InChIKey: VFJRXOXKSUBBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,1-^2H₂)ethyl](^2H₄)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[(1,1-^2H₂)ethyl](^2H₄)pyridin-1-ium-1-olate
• Synonyms: 4-Ethylpyridine-d5 N-Oxide; 4-Ethylpyridine-d5 Oxide; 4-Ethylpyridine-d5 1-Oxide

Database IDs

• PubChem SID: 162262865
• PubChem CID: 71316662

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.45337322
• LogD (pH = 7.4): 0.4534061
• Log P: 0.4534065
• Molar Refractivity: 37.2328 cm^3
• Polarizability: 13.595961 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: White Solid