1H-pyrrolo[2,3-b]pyridin-6-ol

• ChemBase ID: 67600
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c12c(ccc(n1)O)cc[nH]2
• Canonical SMILES: Oc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C7H6N2O/c10-6-2-1-5-3-4-8-7(5)9-6/h1-4H,(H2,8,9,10)
• InChIKey: VTPUTFNXIXSCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridin-6-ol
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridin-6-ol
• Synonyms: 1H-Pyrrolo[2,3-b]pyridin-6-ol

Database IDs

• CAS Number: 55052-26-1
• MDL Number: MFCD08272226
• PubChem SID: 162033335
• PubChem CID: 11528350

CALCULATED PROPERTIES

• Acid pKa: 12.058063
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.512561
• LogD (pH = 7.4): 1.5126786
• Log P: 1.5126896
• Molar Refractivity: 37.2346 cm^3
• Polarizability: 14.578495 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%