furo[3,2-b]pyridin-4-ium-4-olate

• ChemBase ID: 52725
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: c12c(ccc[n+]1[O-])occ2
• Canonical SMILES: [O-][n+]1cccc2c1cco2
• InChI: InChI=1S/C7H5NO2/c9-8-4-1-2-7-6(8)3-5-10-7/h1-5H
• InChIKey: IDCIIFQWJWAWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furo[3,2-b]pyridin-4-ium-4-olate
• IUPAC Traditional name: furo[3,2-b]pyridin-4-ium-4-olate
• Synonyms: Furo[3,2-b]pyridine 4-oxide

Database IDs

• CAS Number: 181526-18-1
• MDL Number: MFCD15143755
• PubChem SID: 162057488
• PubChem CID: 10630536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2015276
• LogD (pH = 7.4): 0.20152794
• Log P: 0.20152795
• Molar Refractivity: 36.2777 cm^3
• Polarizability: 14.280998 Å^3
• Polar Surface Area: 38.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%