1H-pyrrolo[3,2-b]pyridin-4-ium-4-olate

• ChemBase ID: 64838
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1ccc2[nH]ccc2[n+]1[O-]
• Canonical SMILES: [O-][n+]1cccc2c1cc[nH]2
• InChI: InChI=1S/C7H6N2O/c10-9-5-1-2-6-7(9)3-4-8-6/h1-5,8H
• InChIKey: HULGTKORTOGPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridin-4-ium-4-olate
• IUPAC Traditional name: 1H-pyrrolo[3,2-b]pyridin-4-ium-4-olate
• Synonyms: 1H-Pyrrolo[3,2-b]pyridine 4-oxide

Database IDs

• CAS Number: 1116136-36-7
• MDL Number: MFCD12827548
• PubChem SID: 162030577
• PubChem CID: 52911127

CALCULATED PROPERTIES

• Acid pKa: 9.412683
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1306252
• LogD (pH = 7.4): -1.1346148
• Log P: -1.1305742
• Molar Refractivity: 38.1774 cm^3
• Polarizability: 15.120069 Å^3
• Polar Surface Area: 42.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%