1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate

• ChemBase ID: 64488
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: [n+]1(c2[nH]ccc2ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc2c1[nH]cc2
• InChI: InChI=1S/C7H6N2O/c10-9-5-1-2-6-3-4-8-7(6)9/h1-5,8H
• InChIKey: ROGGVUMLTXEIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-N-oxide; 1H-Pyrrolo[2,3-b]pyridine 7-Oxide; 1H-Pyrrolo[2,3-b]pyridine-7-oxide; 1H-Pyrrolo[2,3-b]pyridine 7-oxide; 7-Azaindole 7-oxide

Database IDs

• CAS Number: 55052-24-9
• MDL Number: MFCD08690076
• PubChem SID: 162030227
• PubChem CID: 324215

CALCULATED PROPERTIES

• Acid pKa: 15.2857895
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.88137674
• LogD (pH = 7.4): -0.88137674
• Log P: -0.88137674
• Molar Refractivity: 37.3178 cm^3
• Polarizability: 14.438259 Å^3
• Polar Surface Area: 42.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: >132°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Toxic/Harmful/Corrosive
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%