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

• ChemBase ID: 186207
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: [n+]1([O-])c(CCO)cccc1
• Canonical SMILES: OCCc1cccc[n+]1[O-]
• InChI: InChI=1S/C7H9NO2/c9-6-4-7-3-1-2-5-8(7)10/h1-3,5,9H,4,6H2
• InChIKey: DNLHXYAXOACXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(2-hydroxyethyl)pyridin-1-ium-1-olate

Database IDs

• PubChem SID: 164242117
• PubChem CID: 302467

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.544692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7744071
• LogD (pH = 7.4): -0.77438575
• Log P: -0.77438545
• Molar Refractivity: 39.1179 cm^3
• Polarizability: 14.133813 Å^3
• Polar Surface Area: 45.69 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds